Non-mutagenic organic pigment intermediates. II. Isomorphous 2,2'-dichloro-5,5'-dipropoxybenzidine and 2,2'-dimethyl-5,5'-dipropoxybenzidine
El-Shafei, Ahmed; Hinks, David; Boyle, Paul D.; Freeman, Harold S.; Acta Crystallographica Section C 60 (2004) o569–o571; doi:10.1107/S0108270104014763

data_2014174
_publ_section_title
;
 Non-mutagenic organic pigment intermediates. II. Isomorphous
 2,2'-dichloro-5,5'-dipropoxybenzidine and
 2,2'-dimethyl-5,5'-dipropoxybenzidine
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o569
_journal_page_last               o571
_journal_paper_doi               10.1107/S0108270104014763
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C20 H28 N2 O2'
_chemical_formula_moiety         'C20 H28 N2 O2'
_chemical_formula_sum            'C20 H28 N2 O2'
_chemical_formula_weight         328.45
_chemical_name_systematic
;
2,2'-dimethyl-5,5'-dipropoxybenzidine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.704(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.1703(3)
_cell_length_b                   23.0083(9)
_cell_length_c                   10.8483(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    148
_cell_measurement_theta_max      18.00
_cell_measurement_theta_min      16.00
_cell_volume                     1788.92(14)
_computing_cell_refinement       'CAD-4 ARGUS'
_computing_data_collection       'CAD-4 ARGUS (Enraf-Nonius, 1994)'
_computing_data_reduction        'DATRD2 in NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    'NRCVAX and ORTEPII (Johnson, 1976'
_computing_publication_material  'TABLES in NRCVAX (January 1994 version)'
_computing_structure_refinement  'LSTSQ in NRCVAX'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      148
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'Enraf-Nonius CAD-4 MACH'
_diffrn_measurement_method       '\w scan b/P/b'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3129
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light amber'
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut sword'
_exptl_crystal_F_000             712.40
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         2341
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(\s^2^(F)+ 0.0007F^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.058
_refine_ls_wR_factor_ref         0.056
_reflns_number_gt                2348
_reflns_number_total             3129
_reflns_threshold_expression     Inet>\s(Inet)
_cod_data_source_file            gd1327.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2014174
_cod_database_fobs_code          2014174