<i>trans</i>-Chlorido(phenyl)bis(triphenylphosphine)nickel(II) and its 1:1 cocrystal with chloridobis(triphenylphosphine)nickel(I)
Li, Lidong; Gomes, Clara S. B.; Figueira, Cláudia A.; Gomes, Pedro T.; Duarte, M. Teresa; Acta Crystallographica Section C 65 (2009) m110–m114; doi:10.1107/S0108270109002492

data_2016966
_publ_section_title
;
 <i>trans</i>-Chlorido(phenyl)bis(triphenylphosphine)nickel(II) and its
 1:1 cocrystal with chloridobis(triphenylphosphine)nickel(I)
;
_journal_coeditor_code           GD3267
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m110
_journal_page_last               m114
_journal_paper_doi               10.1107/S0108270109002492
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C6 H5) Cl (C18 H15 P)2]'
_chemical_formula_moiety         'C42 H35 Cl Ni P2'
_chemical_formula_sum            'C42 H35 Cl Ni P2'
_chemical_formula_weight         695.80
_chemical_name_systematic
;
<i>trans</i>-chlorido(phenyl)bis(triphenylphosphine)nickel(II)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.7990(5)
_cell_length_b                   23.368(2)
_cell_length_c                   25.1300(11)
_cell_measurement_reflns_used    3061
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.70
_cell_measurement_theta_min      2.52
_cell_volume                     6928.8(7)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material
'enCIFer (Allen <i>et al.</i>,  2004) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35219
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.9418
_exptl_absorpt_correction_T_min  0.8508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0359P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                3874
_reflns_number_total             6075
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3267.cif
_cod_data_source_block           II
_cod_database_code               2016966
_cod_database_fobs_code          2016966