Inorganic clusters as metalloligands: ligand effects on the synthesis and properties of ternary nanopropeller clusters.
Kephart, Jonathan A.; Boggiano, Andrew C.; Kaminsky, Werner; Velian, Alexandra; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16464–16473; doi:10.1039/d0dt02416c

data_7705273
_publ_section_title
;
 Inorganic clusters as metalloligands: ligand effects on the synthesis and
 properties of ternary nanopropeller clusters.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16464
_journal_page_last               16473
_journal_paper_doi               10.1039/d0dt02416c
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C90 H102.68 Co6 N6 P6 Se8 Zn2.66'
_chemical_formula_sum            'C90 H102.68 Co6 N6 P6 Se8 Zn2.66'
_chemical_formula_weight         2613.58
_chemical_name_systematic        Zn3Co6Se8(Ph2PNiPr)6
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-07-12T11:13:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-07-06 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.286(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8172(15)
_cell_length_b                   22.3972(16)
_cell_length_c                   25.035(2)
_cell_measurement_reflns_used    9529
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.19
_cell_measurement_wavelength     0.71073
_cell_volume                     10542.7(14)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      0.044581
_diffrn_orient_matrix_UB_12      -0.003312
_diffrn_orient_matrix_UB_13      0.022916
_diffrn_orient_matrix_UB_21      0.017812
_diffrn_orient_matrix_UB_22      -0.031783
_diffrn_orient_matrix_UB_23      -0.024125
_diffrn_orient_matrix_UB_31      0.022889
_diffrn_orient_matrix_UB_32      0.031183
_diffrn_orient_matrix_UB_33      -0.022155
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0083
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            51744
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_min         1.329
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.409
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             5154
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.62
_refine_diff_density_rms         0.11
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.437(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     2168
_refine_ls_number_reflns         51716
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+11.2355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                39503
_reflns_number_total             51716
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02416c2.cif
_cod_data_source_block           shelx_CCDC5
_cod_depositor_comments
'Adding full bibliography for 7705267--7705273.cif.'
_cod_original_cell_volume        10542.8(14)
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7705273
_shelx_estimated_absorpt_t_min   0.558
_shelx_estimated_absorpt_t_max   0.667
_shelx_fab_checksum              52053
_shelx_res_checksum              41947