4-Chloro-<i>N</i>-(4-cyano-2-nitrophenyl)-3-nitrobenzamide
Cronin, Leroy; Adams, Dave A.; Nightingale, David J.; Clark, James H.; Acta Crystallographica Section C 56 (2000) 244–245; doi:10.1107/S0108270199014651

data_2010594
_publ_section_title
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 4-Chloro-<i>N</i>-(4-cyano-2-nitrophenyl)-3-nitrobenzamide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              244
_journal_page_last               245
_journal_paper_doi               10.1107/S0108270199014651
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C14 H7 Cl1 N4 O5'
_chemical_formula_sum            'C14 H7 Cl N4 O5'
_chemical_formula_weight         346.69
_chemical_name_systematic
;
4-Chloro-N-(4-cyano-2-nitrophenyl)-3-nitrobenzamide
;
_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                91.59(16)
_cell_angle_beta                 112.9(2)
_cell_angle_gamma                88.12(8)
_cell_formula_units_Z            2
_cell_length_a                   7.804(13)
_cell_length_b                   12.931(6)
_cell_length_c                   7.49(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9
_cell_volume                     696(4)
_computing_cell_refinement       TEXSAN
_computing_data_collection
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku four-circle AFC6'
_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     .71069
_diffrn_reflns_av_sigmaI/netI    .0396
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2453
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        'variation 0.5'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .312
_exptl_absorpt_correction_T_max  .940
_exptl_absorpt_correction_T_min  .782
_exptl_absorpt_correction_type   'empirical via \y scans (North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             352
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .24
_refine_diff_density_min         -.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          .088
_refine_ls_R_factor_obs          .046
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0735P)^2^+0.1533P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .145
_refine_ls_wR_factor_obs         .115
_reflns_number_observed          1747
_reflns_number_total             2453
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm1358.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 
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_cod_original_cell_volume        695(4)
_cod_original_formula_sum        'C14 H7 Cl1 N4 O5'
_cod_database_code               2010594