The crystal structure of the co-crystal tetrakis[2-(tris(4-methoxyphenyl)stannyl)ethyl]silane – tetrahydrofuran – toluene – tetrahydrofurane (1/1/1), C103H116O13SiSn4
Aksu, Yilmaz; Irran, Elisabeth; Aksu, Sevil; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 759–763; doi:10.1515/ncrs-2022-0224

data_8107208
_publ_section_title
;
 The crystal structure of the co-crystal
 tetrakis[2-(tris(4-methoxyphenyl)stannyl)ethyl]silane&#x00A0;--
 tetrahydrofuran&#x00A0;-- toluene -- tetrahydrofurane (1/1/1),
 C103H116O13SiSn4
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              759
_journal_page_last               763
_journal_paper_doi               10.1515/ncrs-2022-0224
_journal_volume                  237
_journal_year                    2022
_chemical_formula_sum            'C103 H116 O13 Si Sn4'
_chemical_formula_weight         2064.80
_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   geom
_cell_angle_alpha                106.430(2)
_cell_angle_beta                 107.192(2)
_cell_angle_gamma                100.898(2)
_cell_formula_units_Z            2
_cell_length_a                   14.8676(4)
_cell_length_b                   17.6664(4)
_cell_length_c                   20.8357(6)
_cell_measurement_temperature    150(2)
_cell_volume                     4787.5(2)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45487
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         5.129
_exptl_absorpt_coefficient_mu    1.104
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.320
_refine_diff_density_max         1.344
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1103
_refine_ls_number_reflns         21814
_refine_ls_number_restraints     749
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+5.9221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0893
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18114
_reflns_number_total             21814
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0224_suppl.cif
_cod_data_source_block           Aksu4
_cod_database_code               8107208
_shelx_estimated_absorpt_t_min   0.642
_shelx_estimated_absorpt_t_max   0.719
_shelx_res_checksum              18770
_shelx_hkl_checksum              61681