Ferrocene-Functionalized Cu(I)/Ag(I) Dithiocarbamate Clusters.
Kishore, Pilli V. V. N.; Liao, Jian-Hong; Hou, Hsing-Nan; Lin, Yan-Ru; Liu, C. W.; Inorganic chemistry 55 (2016) 3663–3673; doi:10.1021/acs.inorgchem.6b00201

data_4347469
_publ_section_title
;
 Ferrocene-Functionalized Cu(I)/Ag(I) Dithiocarbamate Clusters.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3663
_journal_page_last               3673
_journal_paper_doi               10.1021/acs.inorgchem.6b00201
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C108 H231 Cu28 F6 N12 P S24'
_chemical_formula_weight         4391.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                106.1630(10)
_cell_angle_beta                 107.877(2)
_cell_angle_gamma                94.706(2)
_cell_formula_units_Z            1
_cell_length_a                   15.3196(11)
_cell_length_b                   15.5413(11)
_cell_length_c                   20.7294(15)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.16
_cell_volume                     4435.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39468
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.388
_exptl_absorpt_coefficient_mu    3.611
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       prism
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.577
_refine_diff_density_min         -2.248
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         15553
_refine_ls_number_restraints     221
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+6.7637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13485
_reflns_number_total             15553
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00201_si_002.cif
_cod_data_source_block           7
_cod_database_code               4347469
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.391
_shelx_estimated_absorpt_t_max   0.692
_shelx_res_checksum              84180
_shelx_hkl_checksum              69935