Non-mutagenic organic pigment intermediates. I. 3,3'-Dipropoxybenzidine
El-Shafei, Ahmed; Boyle, Paul D.; Hinks, David; Freeman, Harold S.; Acta Crystallographica Section C 59 (2003) o71–o73; doi:10.1107/S0108270102021303

data_2013217
_publ_section_title
;
 Non-mutagenic organic pigment intermediates. I.
 3,3'-Dipropoxybenzidine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o71
_journal_page_last               o73
_journal_paper_doi               10.1107/S0108270102021303
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C18 H24 N2 O2'
_chemical_formula_sum            'C18 H24 N2 O2'
_chemical_formula_weight         300.40
_chemical_name_systematic
;
3,3'-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
_cell_angle_beta                 105.175(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2522(6)
_cell_length_b                   6.4359(3)
_cell_length_c                   14.0080(11)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    148
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      16.0
_cell_volume                     805.04(10)
_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    'ORTEPII (Johnson, 1976) in NRCVAX'
_computing_publication_material  'TABLES in NRCVAX, version of January 1994'
_computing_structure_refinement  'LSTSQ in NRCVAX'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      148
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w scan b/P/b'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2322
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+ 0.0002F^2^)'
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.051
_reflns_number_gt                1934
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_reflns_threshold_expression     'Inet > 1\s(Inet)'
_cod_data_source_file            sq1002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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:

'_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_cell_volume        805.04(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013217
_cod_database_fobs_code          2013217