Heterobimetallic unsaturated silicon clusters (siliconoids) with transition metal-expanded scaffolds.
Giarrana, Luisa; Poitiers, Nadine E.; Stürmer, Alida; Zimmer, Michael; Huch, Volker; Morgenstern, Bernd; Scheschkewitz, David; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10441–10447; doi:10.1039/d5dt01135c

data_7718876
_publ_section_title
;
 Heterobimetallic unsaturated silicon clusters (siliconoids) with
 transition metal-expanded scaffolds.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10441
_journal_page_last               10447
_journal_paper_doi               10.1039/d5dt01135c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C78 H114 Cl Ir N2 Si6 Zr'
_chemical_formula_sum            'C78 H114 Cl Ir N2 Si6 Zr'
_chemical_formula_weight         1567.12
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-05 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                85.640(2)
_cell_angle_beta                 73.327(2)
_cell_angle_gamma                70.671(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0066(6)
_cell_length_b                   16.0638(8)
_cell_length_c                   20.4956(10)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.30
_cell_volume                     3870.1(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'APEX 3 (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, G. M.)'
_computing_structure_refinement
;
SHELXL-2019/3 (Sheldrick, 2019),                                              
SHELXLe Rev 1370 (Huebschle et al., 2011)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS D8 Venture, Photon II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            137646
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.075
_diffrn_source                   'INCOATEC I?S microfocus sealed tube'
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1628
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-hexane'
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.064
_refine_diff_density_max         3.312
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         14647
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0192P)^2^+7.6541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13055
_reflns_number_total             14647
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01135c2.cif
_cod_data_source_block           sh4613_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718875--7718877.cif.
;
_cod_database_code               7718876
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.717
_shelx_estimated_absorpt_t_max   0.882
_shelx_res_checksum              74824
_shelx_hkl_checksum              90958