Tetra-, hexa- and octanuclear copper hydride complexes supported by tridentate phosphine ligands.
Nakajima, Takayuki; Nakamae, Kanako; Hatano, Rika; Imai, Kaho; Harada, Masafumi; Ura, Yasuyuki; Tanase, Tomoaki; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12050–12059; doi:10.1039/c9dt02467k

data_7700594
_publ_section_title
;
 Tetra-, hexa- and octanuclear copper hydride complexes supported by
 tridentate phosphine ligands.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12050
_journal_page_last               12059
_journal_paper_doi               10.1039/c9dt02467k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C81 H88 Cu3 F18 N4 O3 P9'
_chemical_formula_sum            'C81 H88 Cu3 F18 N4 O3 P9'
_chemical_formula_weight         1976.98
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-07-11 deposited with the CCDC.    2019-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                75.206(19)
_cell_angle_beta                 73.90(2)
_cell_angle_gamma                62.447(14)
_cell_formula_units_Z            2
_cell_length_a                   14.962(3)
_cell_length_b                   15.706(3)
_cell_length_c                   24.503(5)
_cell_measurement_reflns_used    13331
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     4849.9(18)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            53927
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.457
_diffrn_reflns_theta_min         3.066
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2020.00
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.054
_refine_diff_density_max         1.64
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         21764
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1209P)^2^+1.6045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.2134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15653
_reflns_number_total             21764
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9dt02467k2.cif
_cod_data_source_block           '[Cu3(dpmp)2(CH3CN)4](PF6)3'
_cod_depositor_comments
'Adding full bibliography for 7700591--7700594.cif.'
_cod_database_code               7700594
_shelx_res_checksum              21695
_shelx_fab_checksum              8494