Investigation of the structural phase transitions near 190K in 4,4'-dichlorobenzophenone
Mitkevich, V. V.; Lirtsman, V. G.; Strzhemechny, M. A.; Avdeenko, A. A.; Eremenko, V. V.; Acta Crystallographica Section B 55 (1999) 799–806; doi:10.1107/S0108768199005480

data_2105590
_publ_section_title
;
 Investigation of the structural phase transitions near 190K in
 4,4'-dichlorobenzophenone
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              799
_journal_page_last               806
_journal_paper_doi               10.1107/S0108768199005480
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C13 H8 Cl2 O'
_chemical_formula_weight         251.09
_chemical_name_common            ' 4,4'-dichlorobenzophenone'
_chemical_name_systematic        ' 4,4'-dichlorobenzophenone'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.10(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.527(6)
_cell_length_b                   6.0640(10)
_cell_length_c                   7.457(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    164(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     1091.9(7)
_computing_cell_refinement
'Least-Squares Orientation Matrix Program (Cupertino, 1973)'
_computing_data_collection
' Recentering 2T/T (Operations Manual SYTENX P2~1~; Cupertino, 1973)'
_computing_molecular_graphics    'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      164(2)
_diffrn_measurement_device       'SYNTEX P21'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .1155
_diffrn_reflns_av_sigmaI/netI    .0215
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1025
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .565
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .30
_refine_diff_density_max         .326
_refine_diff_density_min         -.320
_refine_ls_extinction_coef       .0040(13)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.194
_refine_ls_goodness_of_fit_obs   1.185
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.502
_refine_ls_restrained_S_obs      1.185
_refine_ls_R_factor_all          .0521
_refine_ls_R_factor_gt           .0399
_refine_ls_shift/esd_max         .000
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+2.5539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1449
_refine_ls_wR_factor_obs         .1101
_reflns_number_observed          842
_reflns_number_total             945
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            hr0042.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+2.5539P] 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^)+(0.0457P)^2^+2.5539P] 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_H-M      'I 2/c'
_cod_database_code               2105590