Hexa- and Octanuclear Heterometallic Clusters with Copper‒, Silver‒, or Gold‒Molybdenum Bonds and d10‒d10Interactions
Croizat, Pierre; Sculfort, Sabrina; Welter, Richard; Braunstein, Pierre; Organometallics 35 (2016) 3949–; doi:10.1021/acs.organomet.6b00745

data_4089133
_publ_section_title
;
 Hexa- and Octanuclear Heterometallic Clusters with Copper--, Silver--, or
 Gold--Molybdenum Bonds and d10--d10Interactions
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              3949
_journal_paper_doi               10.1021/acs.organomet.6b00745
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C30 H30 Cu3 Mo3 N3 O9, 1.5(C7 H8)'
_chemical_formula_sum            'C40.5 H42 Cu3 Mo3 N3 O9'
_chemical_formula_weight         1193.21
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                80.38(6)
_cell_angle_beta                 79.19(7)
_cell_angle_gamma                61.456(11)
_cell_formula_units_Z            2
_cell_length_a                   12.396(2)
_cell_length_b                   12.963(2)
_cell_length_c                   15.408(4)
_cell_measurement_reflns_used    17901
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     2127.7(9)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19588
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         12447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+0.2944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                8433
_reflns_number_total             12447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00745_si_002.cif
_cod_data_source_block           Cu3Mo3
_cod_original_cell_volume        2127.8(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C40.50 H42 Cu3 Mo3 N3 O9'
_cod_database_code               4089133