1,4-Bis(4-chlorobenzoyl)-2,3,5,6-tetramethylbenzene
Ferguson, G.; Patterson, K. H.; Smith, D. M.; Acta Crystallographica Section C 49 (1993) 190–192; doi:10.1107/S0108270192010539

data_2001733
_publ_section_title
;
 1,4-Bis(4-chlorobenzoyl)-2,3,5,6-tetramethylbenzene
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              190
_journal_page_last               192
_journal_paper_doi               10.1107/S0108270192010539
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C24 H20 Cl2 O2 '
_chemical_formula_sum            'C24 H20 Cl2 O2'
_chemical_formula_weight         411.32
_chemical_name_systematic
;
1,4-bis(4'-chlorobenzoyl)-2,3,5,6-tetramethylbenzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.990(19)
_cell_angle_beta                 97.880(13)
_cell_angle_gamma                80.760(13)
_cell_formula_units_Z            1
_cell_length_a                   8.1456(19)
_cell_length_b                   10.830(3)
_cell_length_c                   6.0122(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.00
_cell_measurement_theta_min      10.00
_cell_volume                     505.3(2)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4    '
_diffrn_measurement_method       '\q/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2184
_diffrn_reflns_theta_max         26.88
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.34
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       colourless
_exptl_crystal_F_000             214
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.51
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       844(7)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.89
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1666
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.067
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          1666
_reflns_number_total             2184
_reflns_observed_criterion       'Inet > 3.0\s(Inet)'
_cod_data_source_file            mu1021.cif
_cod_data_source_block           SMITHC24
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0008F^2^]' 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^(F)+0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C24 H20 Cl2 O2 '
_cod_database_code               2001733