Structure and bonding of group 4-nickel heterobimetallics supported by 2-(diphenylphosphino)pyrrolide ligands.
Dunn, Peter L.; Carlson, Rebecca K.; Gagliardi, Laura; Tonks, Ian A.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9892–9901; doi:10.1039/c6dt00431h

data_7038643
_publ_section_title
;
 Structure and bonding of group 4-nickel heterobimetallics supported by
 2-(diphenylphosphino)pyrrolide ligands.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9892
_journal_page_last               9901
_journal_paper_doi               10.1039/c6dt00431h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C84 H78 N6 Ni O P6 Ti, 2(C6H6)'
_chemical_formula_sum            'C120 H102 N6 Ni2 O P6 Ti2'
_chemical_formula_weight         2043.02
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-28 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.6085(9)
_cell_length_b                   22.0874(9)
_cell_length_c                   22.0874(9)
_cell_measurement_reflns_used    10193
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.2295
_cell_measurement_theta_min      2.925
_cell_volume                     10053.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            128737
_diffrn_reflns_theta_full        73.86
_diffrn_reflns_theta_max         73.86
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    3.055
_exptl_absorpt_correction_T_max  0.5801
_exptl_absorpt_correction_T_min  0.5801
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         10043
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0788P)^2^+15.7076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                8803
_reflns_number_total             10043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00431h2.cif
_cod_data_source_block           15119y
_cod_depositor_comments
'Adding full bibliography for 7038637--7038643.cif.'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7038643