Metal-Metal Interactions in Dinuclear d8 Metal Cyanide Complexes Supported by Phosphine Ligands. Spectroscopic Properties and ab Initio Calculations of [M2(μ-diphosphine)2(CN)4] and trans-[M(phosphine)2(CN)2] (M = Pt, Ni)
Bao-Hui Xia; Chi-Ming Che; David Lee Phillips; King-Hung Leung; Kung-Kai Cheung; Inorganic Chemistry 41 (2002) 3866–3875; doi:10.1021/ic020077j

data_4318253
_publ_section_title
;
 Metal-Metal Interactions in Dinuclear d8 Metal Cyanide Complexes
 Supported by Phosphine Ligands. Spectroscopic Properties and ab Initio
 Calculations of [M2(\m-diphosphine)2(CN)4] and trans-[M(phosphine)2(CN)2]
 (M = Pt, Ni)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3866
_journal_page_last               3875
_journal_paper_doi               10.1021/ic020077j
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C38 H66 N2 Ni P2 '
_chemical_formula_sum            'C38 H66 N2 Ni P2'
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_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Fri Jun  2 12:28:43 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                66.00(2)
_cell_angle_beta                 68.91(2)
_cell_angle_gamma                89.64(2)
_cell_formula_units_Z            1
_cell_length_a                   9.972(2)
_cell_length_b                   10.289(2)
_cell_length_c                   10.908(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     941.0(4)
_computing_cell_refinement       'MAR Data Collection Software & DENZO'
_computing_data_collection       'MAR Data Collection Software & DENZO'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      301.2
_diffrn_measurement_device       'MAR IPDS'
_diffrn_measurement_method       oscillation
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
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_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'imaging plate'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoKalpha
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3435
_diffrn_reflns_theta_max         26.61
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      0.000
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_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2880
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0449
_refine_ls_shift/esd_max         0.0340
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0632
_reflns_number_observed          2880
_reflns_number_total             3435
_reflns_observed_criterion       3.00
_cod_data_source_file            ic020077j_6.cif
_cod_data_source_block           ip744_(C38H66N2P2Ni)_04032000
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 55 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C38 H66 N2 Ni P2 '
_cod_database_code               4318253