4,4'-Dibromobenzophenone at 293 and 103K
Perić, Berislav; Kojić-Prodić, Biserka; Acta Crystallographica Section C 56 (2000) 211–212; doi:10.1107/S0108270199013839

data_2010682
_publ_section_title
;
 4,4'-Dibromobenzophenone at 293 and 103K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              211
_journal_page_last               212
_journal_paper_doi               10.1107/S0108270199013839
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C13 H8 Br2 O'
_chemical_formula_structural     'C13 H8 Br2 O'
_chemical_formula_sum            'C13 H8 Br2 O'
_chemical_formula_weight         339.99
_chemical_name_systematic
;
  4,4'-dibromobenzophenone
;
_space_group_IT_number           37
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2 -2c'
_symmetry_space_group_name_H-M   'C c c 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3969(4)
_cell_length_b                   26.7030(9)
_cell_length_c                   6.0594(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      47.71
_cell_measurement_theta_min      43.90
_cell_volume                     1196.85(10)
_computing_cell_refinement       'CAD-4 EXPRESS and  CELDIM routine'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1998)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1996)'
_diffrn_ambient_temperature      295(3)
_diffrn_measured_fraction_theta_full .503
_diffrn_measured_fraction_theta_max .503
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focused sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0205
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_diffrn_reflns_limit_k_max       0
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_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        74.08
_diffrn_reflns_theta_max         74.08
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        .8
_diffrn_standards_interval_time  60
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_exptl_absorpt_coefficient_mu    8.38
_exptl_absorpt_correction_T_max  .591
_exptl_absorpt_correction_T_min  .386
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(PLATON; Spek, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .138
_exptl_crystal_size_min          .072
_refine_diff_density_max         .244
_refine_diff_density_min         -.251
_refine_ls_abs_structure_details 'Flack  (1983)'
_refine_ls_abs_structure_Flack   -.02(4)
_refine_ls_extinction_coef       .00085(11)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         679
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          .0342
_refine_ls_R_factor_gt           .0223
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.3857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0658
_reflns_number_gt                581
_reflns_number_total             679
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1339.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.3857P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.3857P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'C 2 -2yc'
_cod_database_code               2010682
_cod_database_fobs_code          2010682