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_4305961
_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            'C33 H50 Ni O P2 S4'
_chemical_formula_weight         711.62
_chemical_name_systematic
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 ? 
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_atom_sites_solution_hydrogens   geom
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.639(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0645(19)
_cell_length_b                   17.391(3)
_cell_length_c                   16.307(3)
_cell_measurement_reflns_used    6599
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.2455
_cell_volume                     3338.5(10)
_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 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker-AXS SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0434
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_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30314
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.9476
_exptl_absorpt_correction_T_min  0.7694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
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_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.126
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         8015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0567P)^2^+2.8363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                6599
_reflns_number_total             8015
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic800880s-file004_2.cif
_cod_data_source_block           '[(dcpe)Ni(S2C6H2S2CO)]'
_cod_depositor_comments
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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 
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_cod_original_cell_volume        3338.6(9)
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