Crystal structure of tetrapropylammonium bicarbonate–1-(diaminomethylene)thiourea – water (2/2/1), C30H72N10O7S2
Zhang, Lulu; Han, Qianqian; Zhu, Xin; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 537–539; doi:10.1515/ncrs-2023-0072

data_8107488
_publ_section_title
;
 Crystal structure of tetrapropylammonium
 bicarbonate--1-(diaminomethylene)thiourea -- water (2/2/1), C30H72N10O7S2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              537
_journal_page_last               539
_journal_paper_doi               10.1515/ncrs-2023-0072
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C12 H28 N, C2 H6 N4 S, C H O3, 0.5(H2 O)'
_chemical_formula_sum            'C15 H36 N5 O3.5 S'
_chemical_formula_weight         374.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                76.2720(10)
_cell_angle_beta                 78.3970(10)
_cell_angle_gamma                88.2770(10)
_cell_formula_units_Z            4
_cell_length_a                   8.75510(10)
_cell_length_b                   15.1170(2)
_cell_length_c                   16.8843(2)
_cell_measurement_reflns_used    7572
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.59
_cell_volume                     2126.09(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0177
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19173
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.088
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.979
_exptl_transmission_factor_min   0.956
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7464
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0678P)^2^+0.2906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1282
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5867
_reflns_number_total             7464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0072_suppl_001.cif
_cod_data_source_block           090504a_0m
_cod_depositor_comments
;

2025-04-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C30 H72 N10 O7 S2'
_cod_original_formula_weight         749.09
_cod_original_formula_moiety     '2(C12 H28 N), 2(C2 H6 N4 S), 2(C H O3), H2 O'
_cod_original_formula_units_Z            2
_cod_database_code               8107488
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              54510