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_1561228
_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_absolute_configuration rm/ad/rmad/syn/unk/.
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C116 H148 Ba2 O11 Sn4'
_chemical_formula_sum            'C116 H148 Ba2 O11 Sn4'
_chemical_formula_weight         2467.78
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2099(9)
_cell_length_b                   35.155(2)
_cell_length_c                   18.6605(10)
_cell_measurement_reflns_used    9608
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5447
_cell_measurement_theta_min      2.2584
_cell_measurement_wavelength     0.710730
_cell_volume                     11289.9(11)
_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, ver. 2020)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0212183
_diffrn_orient_matrix_UB_12      0.0174811
_diffrn_orient_matrix_UB_13      -0.0248021
_diffrn_orient_matrix_UB_21      -0.0214943
_diffrn_orient_matrix_UB_22      -0.0433343
_diffrn_orient_matrix_UB_23      -0.0130125
_diffrn_orient_matrix_UB_31      -0.0496395
_diffrn_orient_matrix_UB_32      0.0262364
_diffrn_orient_matrix_UB_33      -0.0049671
_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  0.0539
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            71461
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.183
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.600
_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    1.452
_exptl_crystal_description       prism
_exptl_crystal_F_000             4976
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.750
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1191
_refine_ls_number_reflns         20964
_refine_ls_number_restraints     1037
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+76.0753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1447
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_full    0.851
_reflns_Friedel_fraction_max     0.810
_reflns_number_gt                18131
_reflns_number_total             20964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1sc00436k3.cif
_cod_data_source_block           PC0507
_cod_depositor_comments
'Adding full bibliography for 1561223--1561228.cif.'
_cod_database_code               1561228
_shelx_res_checksum              6437
_shelx_hkl_checksum              98577