Multimetallic complexes of group 10 and 11 metals based on polydentate dithiocarbamate ligands.
Oliver, Katie; White, Andrew J. P.; Hogarth, Graeme; Wilton-Ely, James D E T; Dalton transactions (Cambridge, England : 2003) 40 (2011) 5852–5864; doi:10.1039/c0dt01745k

data_7015580
_publ_section_title
;
 Multimetallic complexes of group 10 and 11 metals based on polydentate
 dithiocarbamate ligands.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5852
_journal_page_last               5864
_journal_paper_doi               10.1039/c0dt01745k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C86 H74 Fe2 N2 Ni2 P4 S4, 2(F6 P), C H2 Cl2'
_chemical_formula_sum            'C87 H76 Cl2 F12 Fe2 N2 Ni2 P6 S4'
_chemical_formula_weight         1991.58
_space_group_IT_number           2
_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
_audit_update_record
;
2011-02-03 # Formatted by publCIF
;
_cell_angle_alpha                96.8975(15)
_cell_angle_beta                 97.5228(15)
_cell_angle_gamma                107.7830(15)
_cell_formula_units_Z            2
_cell_length_a                   13.5263(2)
_cell_length_b                   17.6262(3)
_cell_length_c                   19.4449(4)
_cell_measurement_reflns_used    31764
_cell_measurement_temperature    173
_cell_measurement_theta_max      72.3376
_cell_measurement_theta_min      2.3216
_cell_volume                     4313.12(14)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50144
_diffrn_reflns_theta_full        72.59
_diffrn_reflns_theta_max         72.59
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.276
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         16955
_refine_ls_number_restraints     225
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+1.3400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                14825
_reflns_number_total             16955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01745k.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015580