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_4318250
_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         '(C54 H92 N4 P4 Ni2) 2.5(H2O)'
_chemical_formula_sum            'C54 H97 N4 Ni2 O2.5 P4'
_chemical_formula_weight         1083.68
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 1'
_audit_creation_date             'Thu Mar 16 16:51:01 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 99.298(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.999(3)
_cell_length_b                   14.513(3)
_cell_length_c                   23.895(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301.2
_cell_measurement_theta_max      30.8
_cell_measurement_theta_min      22.6
_cell_volume                     6159.8(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_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       AFC7R
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      -0.00401
_diffrn_orient_matrix_UB_12      0.00148
_diffrn_orient_matrix_UB_13      -0.04222
_diffrn_orient_matrix_UB_21      -0.02248
_diffrn_orient_matrix_UB_22      0.06308
_diffrn_orient_matrix_UB_23      -0.00071
_diffrn_orient_matrix_UB_31      0.05146
_diffrn_orient_matrix_UB_32      0.02768
_diffrn_orient_matrix_UB_33      0.00389
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.63
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11716
_diffrn_reflns_theta_max         25.01
_diffrn_standards_decay_%        -5.48
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       plate
_exptl_crystal_F_000             2340.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.41
_refine_diff_density_min         -0.55
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.190
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         5947
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0546
_refine_ls_shift/esd_max         20.1000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0862
_reflns_number_observed          5947
_reflns_number_total             11334
_reflns_observed_criterion       3.00
_cod_data_source_file            ic020077j_3.cif
_cod_data_source_block           afc919_(C54H92N4P4Ni2)_2.5(H2O)_18121999
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 163 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        6160(1)
_cod_original_sg_symbol_H-M      'P 2/a '
_cod_original_formula_sum        'C54 H97 N4 O2.50 Ni2 P4 '
_cod_database_code               4318250