Crystal structure of N,N'-bis(4-nitrophenyl)-1,4-naphthalene-dicarboxamide bis(dimethylsulfoxide) solvate, C~24~H~16~N~4~O~6~ · 2C~2~H~6~OS
Jing, L.-H.; Qin, D.-B.; Gu, S.-J.; Zhang, H.-X.; Mao, Z.-H.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 200–202; doi:

data_8101963
_publ_section_title
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Crystal structure of N,N'-bis(4-nitrophenyl)-1,4-naphthalene-dicarboxamide 
bis(dimethylsulfoxide) solvate, C~24~H~16~N~4~O~6~ &#x00B7; 2C~2~H~6~OS
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              200
_journal_page_last               202
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C24 H16 N4 O6, 2(C2 H6 O S)'
_chemical_formula_sum            'C28 H28 N4 O8 S2'
_chemical_formula_weight         612.66
_chemical_name_systematic
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 N,N'-bis(4-nitrophenyl)-1,4-naphthalenedicarboxamide
 bis(dimethylsulfoxide) solvate
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_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.579(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.820(5)
_cell_length_b                   9.166(3)
_cell_length_c                   26.778(6)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      7.67
_cell_measurement_theta_min      4.53
_cell_volume                     5819(3)
_computing_cell_refinement       DIFRAC
_computing_data_collection       'DIFRAC (Gabe & White, 1993)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    'SHELXP97 (Sheldrick, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.2077
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5157
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0.858
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.00076(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.2653
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1757
_reflns_number_gt                1524
_reflns_number_total             5086
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            1267-1768.cff
_cod_data_source_block           C28H28N4O8S2
_cod_depositor_comments
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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 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_H-M      I12/a1
_cod_database_code               8101963