[2,6-Bis(diphenylphosphanyloxy)phenyl-κ^3^<i>P</i>,<i>C</i>^1^,<i>P</i>']hydroxidonickel(II)
Zargarian, Davit; Salah, Abderrahmen; Acta Crystallographica Section E 67 (2011) m940–; doi:10.1107/S1600536811014267

data_2230775
_publ_section_title
;
 [2,6-Bis(diphenylphosphanyloxy)phenyl-\k^3^<i>P</i>,<i>C</i>^1^,<i>P</i>']hydroxidonickel(II)
;
_journal_coeditor_code           LH5216
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m940
_journal_paper_doi               10.1107/S1600536811014267
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C30 H23 O2 P2) (O H)]'
_chemical_formula_moiety         'C30 H24 Ni O3 P2'
_chemical_formula_sum            'C30 H24 Ni O3 P2'
_chemical_formula_weight         553.14
_chemical_name_systematic
;
[2,6-Bis(diphenylphosphanyloxy)phenyl-
\k^3^<i>P</i>,<i>C</i>^1^,<i>P</i>']hydroxidonickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90.150(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0626(7)
_cell_length_b                   9.8901(5)
_cell_length_c                   17.3820(8)
_cell_measurement_reflns_used    21489
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.09
_cell_measurement_theta_min      2.93
_cell_volume                     2589.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
UdMX (Maris, 2004) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34083
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         72.49
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    2.494
_exptl_absorpt_correction_T_max  0.8191
_exptl_absorpt_correction_T_min  0.3905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.906
_refine_ls_extinction_coef       0.00117(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0528
_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^)+(0.1015P)^2^+1.2898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                4673
_reflns_number_total             5038
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5216.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230775
_cod_database_fobs_code          2230775