Metal‒metal bonded alkaline-earth distannyls
Chapple, Peter M.; Cartron, Julien; Hamdoun, Ghanem; Kahlal, Samia; Cordier, Marie; Oulyadi, Hassan; Carpentier, Jean-François; Saillard, Jean-Yves; Sarazin, Yann; Chemical Science 12 (2021) 7098–7114; doi:10.1039/D1SC00436K

data_1561224
_publ_section_title
;
 Metal--metal bonded alkaline-earth distannyls
;
_journal_issue                   20
_journal_name_full               'Chemical Science'
_journal_page_first              7098
_journal_page_last               7114
_journal_paper_doi               10.1039/D1SC00436K
_journal_volume                  12
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C34 H86 Ca O4 Si6 Sn2'
_chemical_formula_sum            'C34 H86 Ca O4 Si6 Sn2'
_chemical_formula_weight         1005.02
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-12-18 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.698(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9784(13)
_cell_length_b                   13.2370(8)
_cell_length_c                   20.0226(16)
_cell_measurement_reflns_used    4542
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.4700
_cell_measurement_theta_min      2.5296
_cell_measurement_wavelength     0.71073
_cell_volume                     5352.7(6)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0486463
_diffrn_orient_matrix_UB_12      -0.0123089
_diffrn_orient_matrix_UB_13      -0.0271906
_diffrn_orient_matrix_UB_21      -0.0175248
_diffrn_orient_matrix_UB_22      0.0479125
_diffrn_orient_matrix_UB_23      0.0286253
_diffrn_orient_matrix_UB_31      0.0042187
_diffrn_orient_matrix_UB_32      0.0570967
_diffrn_orient_matrix_UB_33      -0.0298826
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50629
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.932
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.621
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       prism
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         12033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+6.3480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8673
_reflns_number_total             12033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1sc00436k3.cif
_cod_data_source_block           PC4068
_cod_depositor_comments
'Adding full bibliography for 1561223--1561228.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1561224
_shelx_res_checksum              76429
_shelx_hkl_checksum              20578