The crystal structure of bis(4-nitroimidazole-1-1yl)methane, C7H6N6O4
Yong, Wang; Jun, Yuan; Duanlin, Cao; Jianlong, Wang; Lizhen, Chen; Zeitschrift für Kristallographie - New Crystal Structures 235 (2019) 217–218; doi:10.1515/ncrs-2019-0582

data_8105062
_publ_section_title
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 The crystal structure of bis(4-nitroimidazole-1-1yl)methane, C7H6N6O4
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              217
_journal_page_last               218
_journal_paper_doi               10.1515/ncrs-2019-0582
_journal_volume                  235
_journal_year                    2019
_chemical_formula_moiety         'C7 H6 N6 O4'
_chemical_formula_sum            'C7 H6 N6 O4'
_chemical_formula_weight         238.18
_chemical_name_systematic        Bis(imidazole-1-yl)methane
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           'Olex2 1.1 '
_cell_angle_alpha                90
_cell_angle_beta                 102.3790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.0402(7)
_cell_length_b                   7.9959(3)
_cell_length_c                   11.8012(4)
_cell_measurement_reflns_used    8720
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.360
_cell_measurement_theta_min      2.733
_cell_volume                     1939.22(12)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 [9] '
_computing_publication_material  'Olex2 [9]'
_computing_structure_refinement  'SHELXL [7]'
_computing_structure_solution    'SHELX [8]'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17779
_diffrn_reflns_theta_full        26.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         2.733
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.2179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+1.2349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1296
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3131
_reflns_number_total             3885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0582_suppl.cif
_cod_data_source_block           exp_6069
_cod_database_code               8105062
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.978
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C12(H12), C1(H1), C9(H9), C14(H14), C10(H10), C3(H3), C7(H7)
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