The potassium salt of 9-(2,4,6-trinitroanilino)carbazole
Yang, Jian; Nelson, Barbara R.; Weil, John A.; Quail, J. Wilson; Acta Crystallographica Section C 50 (1994) 1548–1550; doi:10.1107/S0108270194003045

data_2010082
_publ_contact_author
;
 J. Wilson Quail
 Department of Chemistry
 University of Saskatchewan
 Saskatoon, Saskatchewan
 Canada S7N 0W0
;
_publ_section_title
;
 The potassium salt of 9-(2,4,6-trinitroanilino)carbazole
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1548
_journal_page_last               1550
_journal_paper_doi               10.1107/S0108270194003045
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'K 1+, C18 H10 N5 O6 1-'
_chemical_formula_sum            'C18 H10 K N5 O6'
_chemical_formula_weight         431.40
_chemical_name_systematic
;
 Potassium salt of 9-(2,4,6-trinitroanilino)carbazole
;
_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                 113.320(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.8670(11)
_cell_length_b                   13.7970(14)
_cell_length_c                   12.7190(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    289
_cell_measurement_theta_max      18.00
_cell_measurement_theta_min      8.50
_cell_volume                     1751.2(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1988)'
_computing_data_reduction
' NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'NRCVAX ORTEPII (Johnson, 1976)'
_computing_publication_material  'NRCVAX TABLES and NRCVAX UTILITY'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      287
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_av_sigmaI/netI    0.021
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_number            3513
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.35
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      1.633
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             881.14
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_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
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_cod_data_source_file            bk1014.cif
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_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:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 30 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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:

'_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_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'K C18 H10 N5 O6 '
_cod_database_code               2010082