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_7701312
_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            'C65 H137 In K5 N5 Ni2 O30 Sn18'
_chemical_formula_weight         4032.95
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 105.883(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.016(4)
_cell_length_b                   15.269(3)
_cell_length_c                   42.228(7)
_cell_measurement_reflns_used    4255
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.1685
_cell_measurement_theta_min      2.410
_cell_volume                     12413(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_av_unetI/netI     0.1314
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            67185
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.425
_exptl_absorpt_coefficient_mu    4.251
_exptl_absorpt_correction_T_max  0.361
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_description       stripe
_exptl_crystal_F_000             7608
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.240
_refine_diff_density_max         5.868
_refine_diff_density_min         -5.460
_refine_diff_density_rms         0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         21704
_refine_ls_number_restraints     3626
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1742
_refine_ls_R_factor_gt           0.0946
_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^)+(0.1030P)^2^+212.1794P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2216
_refine_ls_wR_factor_ref         0.2552
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11838
_reflns_number_total             21704
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03008e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7701311--7701312.cif.'
_cod_database_code               7701312
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.405
_shelx_estimated_absorpt_t_max   0.429
_exptl_absorpt_special_details   sadabs
_shelx_res_checksum              13613