Crystal structure of methanol[m-N-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-nitrobenzamide-k2N1,O1:kN2]sodium, Na(CH4O)(C15H9N4O4)
Hui Gao; Chen Xu; Lu-Meng Duan; Zhi-Qiang Wang; Yao-Ting Fan; Zeitschrift für Kristallographie - New Crystal Structures 227 (2012) 189–; doi:

data_8103369
_publ_section_title
;
 Crystal structure of
 methanol[m-N-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-nitrobenzamide-k2N1,O1:kN2]sodium,
 Na(CH4O)(C15H9N4O4)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              189
_journal_volume                  227
_journal_year                    2012
_chemical_formula_sum            'C64 H52 N16 Na4 O20'
_chemical_formula_weight         1457.18
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6635(2)
_cell_length_b                   15.6635(2)
_cell_length_c                   27.1833(6)
_cell_measurement_reflns_used    5181
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0369
_cell_measurement_theta_min      2.9914
_cell_volume                     6669.29(19)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'SHELXTL(sheldrick, 2008)'
_computing_publication_material  'SHELXTL(sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            15582
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93361
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3413
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0488P)^2^+3.8193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                2653
_reflns_number_total             3413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3729.cff
_cod_data_source_block           d
_cod_depositor_comments
;

2024-04-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C32 H26 N8 Na2 O10'
_cod_original_formula_weight         728.59
_cod_original_formula_units_Z            8
_cod_original_cell_volume        6669.29(18)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               8103369