Synthesis and Reactivity of NiII(Phpy)2(Phpy = 2-Phenylpyridine)†
Higgs, Andrew T.; Zinn, Paul J.; Sanford, Melanie S.; Organometallics 29 (2010) 5446–; doi:10.1021/om100387z

data_4066291
_publ_section_title
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 Synthesis and Reactivity of NiII(Phpy)2(Phpy = 2-Phenylpyridine)&#x2020;
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_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5446
_journal_paper_doi               10.1021/om100387z
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C52 H48 Ni P4, 2(C H Cl3), 2(Br)'
_chemical_formula_sum            'C54 H50 Br2 Cl6 Ni P4'
_chemical_formula_weight         1254.05
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.596(5)
_cell_angle_beta                 84.809(6)
_cell_angle_gamma                77.073(5)
_cell_formula_units_Z            1
_cell_length_a                   9.8825(2)
_cell_length_b                   12.0388(2)
_cell_length_c                   12.8023(9)
_cell_measurement_reflns_used    13204
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      3.80
_cell_volume                     1340.96(12)
_computing_cell_refinement       'CrystalClear-SM Expert 7.0r5'
_computing_data_collection       'CrystalClear-SM Expert 7.0r5 (Rigaku, (2010)'
_computing_data_reduction        'CrystalClear-SM Expert 7.0r5'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Saturn 944+ CCD Area Detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20923
_diffrn_reflns_theta_full        68.20
_diffrn_reflns_theta_max         68.20
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    6.429
_exptl_absorpt_correction_T_max  0.7393
_exptl_absorpt_correction_T_min  0.3596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Jacobson, R. (1998) Private Communication
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0504P)^2^+2.5753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                4174
_reflns_number_total             4401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100387z_si_001.cif
_cod_data_source_block           ah6107y
_cod_original_cell_volume        1340.96(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066291