Two new bimetallic phosphido carbonyl complexes of nickel(0): [Ni2(CO)2(PPh3)2(μ-CO)(μ-PPh2)]− and [Ni2(CO)4(μ-PPh2)2]2−
Keşanlı, Banu; Gardner, Donna Rae; Scott, Brian; Eichhorn, Bryan W.; Journal of the Chemical Society, Dalton Transactions  (2000) 1291–; doi:10.1039/b000852o

data_7009417
_publ_section_title
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 Two new bimetallic phosphido carbonyl complexes of nickel(0):
 [Ni2(CO)2(PPh3)2(\m-CO)(\m-PPh2)]&#x2212; and
 [Ni2(CO)4(\m-PPh2)2]2&#x2212;
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_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1291
_journal_paper_doi               10.1039/b000852o
_journal_year                    2000
_chemical_formula_sum            'C72 H114 K2 N8 Ni2 O18 P2'
_chemical_formula_weight         1637.27
_chemical_name_systematic
;
 ?
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_space_group_IT_number           2
_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
_cell_angle_alpha                76.55
_cell_angle_beta                 82.76
_cell_angle_gamma                80.78
_cell_formula_units_Z            1
_cell_length_a                   11.211(4)
_cell_length_b                   13.861(2)
_cell_length_c                   13.942(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2071.0(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8572
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.662
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             870
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.257
_refine_ls_goodness_of_fit_obs   1.313
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.257
_refine_ls_restrained_S_obs      1.313
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_obs          0.0691
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+8.5143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1778
_refine_ls_wR_factor_obs         0.1735
_reflns_number_observed          6350
_reflns_number_total             7228
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000852o.txt
_cod_data_source_block           xr103
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+8.5143P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+8.5143P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7009417