Structural isomerism in the [(Ni@Sn<sub>9</sub>)In(Ni@Sn<sub>9</sub>)]<sup>5-</sup> Zintl ion.
Zhang, Chao; Morgan, Harry W. T.; Wang, Zi-Chuan; Liu, Chao; Sun, Zhong-Ming; McGrady, John E.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15888–15895; doi:10.1039/c9dt03008e

data_7701311
_publ_section_title
;
 Structural isomerism in the
 [(Ni@Sn<sub>9</sub>)In(Ni@Sn<sub>9</sub>)]<sup>5-</sup> Zintl ion.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15888
_journal_page_last               15895
_journal_paper_doi               10.1039/c9dt03008e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C185 H372 In2 K10 N22 Ni4 O62 Sn36'
_chemical_formula_weight         9025.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-19 deposited with the CCDC.    2019-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                67.719(2)
_cell_angle_beta                 74.380(2)
_cell_angle_gamma                75.977(2)
_cell_formula_units_Z            1
_cell_length_a                   14.3638(17)
_cell_length_b                   23.353(3)
_cell_length_c                   25.857(3)
_cell_measurement_reflns_used    6272
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.061
_cell_measurement_theta_min      2.3395
_cell_volume                     7633.1(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0652
_diffrn_reflns_av_unetI/netI     0.1362
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43445
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.491
_exptl_absorpt_coefficient_mu    3.469
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_description       block
_exptl_crystal_F_000             4332
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   0.435
_exptl_transmission_factor_min   0.394
_refine_diff_density_max         2.649
_refine_diff_density_min         -1.796
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1452
_refine_ls_number_reflns         26650
_refine_ls_number_restraints     5033
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0735
_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^)+(0.1207P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1953
_refine_ls_wR_factor_ref         0.2236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14463
_reflns_number_total             26650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03008e2.cif
_cod_data_source_block           1_sq_s
_cod_depositor_comments
'Adding full bibliography for 7701311--7701312.cif.'
_cod_original_cell_volume        7633.0(16)
_cod_database_code               7701311
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details   sadabs
_shelx_res_checksum              3660
_shelx_fab_checksum              86288