# processed by $Id: maxuscif.py,v 1.26 2004/08/26 09:39:52 hooft Exp $

data_collect

_diffrn_measurement_device_type  'KappaCCD'
_diffrn_measurement_device  '95mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean    9
_diffrn_radiation_monochromator        'vertically mounted graphite crystal'
_computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)'
_diffrn_measurement_method       'CCD'

# Orientation matrix from 'scale_all.out'
_diffrn_orient_matrix_type 'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11    -0.0137527
_diffrn_orient_matrix_UB_21    0.0703568
_diffrn_orient_matrix_UB_31    0.0223573
_diffrn_orient_matrix_UB_12    0.0308596
_diffrn_orient_matrix_UB_22    -0.0300514
_diffrn_orient_matrix_UB_32    0.1135523
_diffrn_orient_matrix_UB_13    0.0407550
_diffrn_orient_matrix_UB_23    0.0154057
_diffrn_orient_matrix_UB_33    -0.0069987


loop_
    _reflns_scale_group_code
    _reflns_scale_meas_F
          1 1.0



_symmetry_cell_setting            'monoclinic'
_chemical_formula_sum         'C17H14O'
_chemical_name_common 'Compound X'
_symmetry_space_group_name_H-M    'C2'
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_id
   0.71073 all
_diffrn_radiation_type 'Mo K-alpha'

_cell_length_a  13.39910(50)
_cell_length_b   8.23400(29)
_cell_length_c  22.80150(80)
_cell_angle_alpha    90.0000
_cell_angle_beta     96.3574(24)
_cell_angle_gamma    90.0000

_cell_volume    2500.178(157)
_cell_measurement_reflns_used     3049
_cell_measurement_theta_min        2.910
_cell_measurement_theta_max        27.485


_computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'

