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_7705272
_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_formula_moiety         'C61 H64 Co3 N3 O4 P4 Se, C4 H10 O'
_chemical_formula_sum            'C65 H74 Co3 N3 O5 P4 Se'
_chemical_formula_weight         1356.9
_chemical_name_systematic        Co3Se(PPh2)(CO)4(Ph2PNHiPr)3
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
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_audit_creation_date             2017-11-28T14:31:03-00:00
_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                85.582(11)
_cell_angle_beta                 78.460(11)
_cell_angle_gamma                81.148(11)
_cell_formula_units_Z            2
_cell_length_a                   10.968(2)
_cell_length_b                   11.693(3)
_cell_length_c                   25.670(5)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.17
_cell_measurement_theta_min      2.26
_cell_measurement_wavelength     0.71073
_cell_volume                     3183.5(12)
_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    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.966
_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      0.021765
_diffrn_orient_matrix_UB_12      -0.068924
_diffrn_orient_matrix_UB_13      0.0237
_diffrn_orient_matrix_UB_21      -0.067942
_diffrn_orient_matrix_UB_22      -0.037867
_diffrn_orient_matrix_UB_23      -0.009419
_diffrn_orient_matrix_UB_31      0.061207
_diffrn_orient_matrix_UB_32      -0.036388
_diffrn_orient_matrix_UB_33      -0.030561
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            93316
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.89
_diffrn_reflns_theta_min         1.621
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     738
_refine_ls_number_reflns         13254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+0.9039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.094
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0
_reflns_number_gt                8979
_reflns_number_total             13254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02416c2.cif
_cod_data_source_block           shelx_CCDC6
_cod_depositor_comments
'Adding full bibliography for 7705267--7705273.cif.'
_cod_original_cell_volume        3183.7(11)
_cod_database_code               7705272
_shelx_estimated_absorpt_t_min   0.68
_shelx_estimated_absorpt_t_max   0.865
_shelx_res_checksum              47603