Copper Chalcogenide Clusters Stabilized with Ferrocene-Based Diphosphine Ligands
Chhatra B. Khadka; Bahareh Khalili Najafabadi; Mahdi Hesari; Mark S. Workentin; John F. Corrigan; Inorganic Chemistry 52 (2013) 6798–6805; doi:10.1021/ic3021854

data_4335154
_publ_contact_author_address
;Dept of Chemistry
The University of Western Ontario
London ON
N6A 5B7
;
_publ_contact_author_email       corrigan@uwo.ca
_publ_contact_author_name        'John Corrigan'
_publ_contact_author_phone       '519 661 2111'
_publ_section_title
;
 Copper Chalcogenide Clusters Stabilized with Ferrocene-Based Diphosphine
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6798
_journal_page_last               6805
_journal_paper_doi               10.1021/ic3021854
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C86 H92 Cu4 Fe2 O4.5 P4 Te3'
_chemical_formula_weight         2070.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.966(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.451(4)
_cell_length_b                   18.553(2)
_cell_length_c                   18.152(2)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.17
_cell_measurement_theta_min      2.24
_cell_volume                     8372.6(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1325
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            135064
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    2.485
_exptl_absorpt_correction_T_max  0.9292
_exptl_absorpt_correction_T_min  0.6774
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       square
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.630
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         14741
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0797
_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^)+(0.0940P)^2^+105.1354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2215
_reflns_number_gt                8938
_reflns_number_total             14741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3021854_si_002_4.cif
_cod_data_source_block           b12144m
_cod_original_cell_volume        8372.7(18)
_cod_original_formula_sum        'C86 H92 Cu4 Fe2 O4.50 P4 Te3'
_cod_database_code               4335154