Crystal structure of bis(1,3-phenylenedimethanaminium) bis(triiodide) tetraiodide – water (1/2) , C8H16I5N2O
Reiss, Guido J.; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1047–1050; doi:10.1515/ncrs-2020-0164

data_8105374
_publ_section_title
;
 Crystal structure of bis(1,3-phenylenedimethanaminium) bis(triiodide)
 tetraiodide -- water (1/2) , C8H16I5N2O
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1047
_journal_page_last               1050
_journal_paper_doi               10.1515/ncrs-2020-0164
_journal_volume                  235
_journal_year                    2020
_chemical_formula_sum            'C8 H16 I5 N2 O'
_chemical_formula_weight         790.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 137.93(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.180(5)
_cell_length_b                   7.6817(3)
_cell_length_c                   21.421(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3769(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28854
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.999
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.797
_exptl_absorpt_coefficient_mu    8.241
_exptl_crystal_density_diffrn    2.787
_exptl_crystal_F_000             2808
_refine_diff_density_max         1.535
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.000227(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4097
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0200P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3041
_reflns_number_total             4097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0164_suppl.cif
_cod_data_source_block           exp_1274_rt_I3_a
_cod_original_cell_volume        3768.7(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8105374