Crystal structure of bis(μ 3-diphenylphosphinato)-tetrakis(μ 2-diphenylphosphinato)-bis(diphenylphosphinato)-bis(μ 2-hydroxo)dicopper(II)-ditin(IV), C104H100O18P8Cu2Sn2
Xiaolin, Sun; Yuhua, Guo; Youzhu, Yu; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 123–125; doi:10.1515/ncrs-2022-0498

data_8107371
_publ_section_title
;
 Crystal structure of bis(\m 3-diphenylphosphinato)-tetrakis(\m
 2-diphenylphosphinato)-bis(diphenylphosphinato)-bis(\m
 2-hydroxo)dicopper(II)-ditin(IV), C104H100O18P8Cu2Sn2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              123
_journal_page_last               125
_journal_paper_doi               10.1515/ncrs-2022-0498
_journal_volume                  238
_journal_year                    2023
_chemical_formula_sum            'C104 H100 Cu2 O18 P8 Sn2'
_chemical_formula_weight         2250.05
_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                112.5710(10)
_cell_angle_beta                 104.7070(10)
_cell_angle_gamma                104.4330(10)
_cell_formula_units_Z            1
_cell_length_a                   13.8254(6)
_cell_length_b                   14.1283(6)
_cell_length_c                   15.1940(7)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.92
_cell_volume                     2442.88(19)
_computing_cell_refinement       'Bruker SAINT [2]'
_computing_data_collection       'Bruker APEX2 [1]'
_computing_data_reduction        'Bruker SAINT [2]'
_computing_molecular_graphics    'SHELXL-2013 [4]'
_computing_publication_material  'SHELXL-2013 [4]'
_computing_structure_refinement  'SHELXL-2013 [3]'
_computing_structure_solution    'SHELXS-2013 [3]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18096
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_min         1.577
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         12083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0551P)^2^+0.8318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10608
_reflns_number_total             12083
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0498_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        2442.87(19)
_cod_database_code               8107371
_shelx_estimated_absorpt_t_min   0.797
_shelx_estimated_absorpt_t_max   0.822
_shelx_res_checksum              85728