Crystal structure of bis(amino(thioureido)methaniminium) terephthalate, C12H18N8O4S2
Hou, Yimin; Zhang, Zhongyun; Zhu, Xin; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 879–880; doi:10.1515/ncrs-2021-0107

data_8104742
_publ_section_title
;
 Crystal structure of bis(amino(thioureido)methaniminium) terephthalate,
 C12H18N8O4S2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              879
_journal_page_last               880
_journal_paper_doi               10.1515/ncrs-2021-0107
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C8 H4 O4, 2(C2 H7 N4 S)'
_chemical_formula_sum            'C12 H18 N8 O4 S2'
_chemical_formula_weight         402.46
_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'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 96.118(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.378(4)
_cell_length_b                   5.0129(14)
_cell_length_c                   13.396(4)
_cell_measurement_reflns_used    800
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      3.06
_cell_volume                     893.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.590
_diffrn_measured_fraction_theta_max 0.635
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_Laue_measured_fraction_full 0.590
_diffrn_reflns_Laue_measured_fraction_max 0.635
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1859
_diffrn_reflns_point_group_measured_fraction_full 0.590
_diffrn_reflns_point_group_measured_fraction_max 0.635
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         3.059
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.987
_exptl_transmission_factor_min   0.968
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.808
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1311
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.806
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0475P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1201
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                714
_reflns_number_total             1311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0107_suppl.cif
_cod_data_source_block           090915b_0m
_cod_original_cell_volume        893.3(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8104742
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.987