Synthesis and C-C Coupling Reactivity of a Dinuclear NiI-NiI Complex Supported by a Terphenyl Diphosphine
Alexandra Velian; Sibo Lin; Alexander J. M. Miller; Michael W. Day; Theodor Agapie; Journal of the American Chemical Society 132 (2010) 6296–6297; doi:10.1021/ja101699a

data_4102395
_publ_section_title
;
 Synthesis and C-C Coupling Reactivity of a Dinuclear NiI-NiI Complex
 Supported by a Terphenyl Diphosphine
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6296
_journal_page_last               6297
_journal_paper_doi               10.1021/ja101699a
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C42 H48 Ni2 P2, 0.5(C6 H14)'
_chemical_formula_sum            'C45 H55 Ni2 P2'
_chemical_formula_weight         775.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.066(2)
_cell_angle_beta                 97.410(2)
_cell_angle_gamma                115.216(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7255(5)
_cell_length_b                   13.1876(5)
_cell_length_c                   14.7366(6)
_cell_measurement_reflns_used    9483
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.58
_cell_measurement_theta_min      2.51
_cell_volume                     1914.32(14)
_computing_cell_refinement       'Bruker SAINT-Plus v7.34A'
_computing_data_collection       'Bruker APEX2 v2.1-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.34A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       '\w scans; 20 settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            100529
_diffrn_reflns_theta_full        39.07
_diffrn_reflns_theta_max         39.07
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.8614
_exptl_absorpt_correction_T_min  0.7863
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Brown
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
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_refine_ls_number_reflns         21223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.747
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                15271
_reflns_number_total             21223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja101699a_si_004.cif
_cod_data_source_block           av16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'Sigma' changed to 'sigma'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Difference Fourier map' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1914.32(13)
_cod_database_code               4102395