A Convergent Approach to the Synthesis of Multimetallic Dithiolene Complexes
Kuppuswamy Arumugam; Rongmin Yu; Dino Villagrán; Thomas G. Gray; Joel T. Mague; James P. Donahue; Inorganic Chemistry 47 (2008) 5570–5572; doi:10.1021/ic800880s

data_4305962
_publ_contact_author_email       donahue@tulane.edu
_publ_contact_author_fax         504-865-5596
_publ_contact_author_phone       504-862-3562
_publ_section_title
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A Convergent Approach to the Synthesis of Multimetallic Dithiolene Complexes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5570
_journal_page_last               5572
_journal_paper_doi               10.1021/ic800880s
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C58 H98 Ni2 P4 S4'
_chemical_formula_weight         1164.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 99.111(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.115(2)
_cell_length_b                   35.667(6)
_cell_length_c                   17.500(3)
_cell_measurement_reflns_used    5880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.1285
_cell_measurement_theta_min      2.3335
_cell_volume                     6850(2)
_computing_cell_refinement       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_collection       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  '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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.1477
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61369
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_correction_T_min  0.8185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_platon_squeeze_details          ' '
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.033(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1187
_refine_ls_number_reflns         30589
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0810
_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^)+(0.0650P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                16141
_reflns_number_total             30589
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic800880s-file004_3.cif
_cod_data_source_block           '[(dcpe)Ni(S2C6H2S2)Ni(dcpe)]'
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ-contact_author-phone' replaced with
'_publ_contact_author_phone' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        6851(2)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               4305962