{2,6-Bis[(diphenylphosphanyl)oxy]phenyl-κ^3^<i>P</i>,<i>C</i>^1^,<i>P</i>'}iodidonickel(II)
Salah, Abderrahmen; Zargarian, Davit; Acta Crystallographica Section E 67 (2011) m437–; doi:10.1107/S1600536811008828

data_2229780
_publ_section_title
;
 {2,6-Bis[(diphenylphosphanyl)oxy]phenyl-\k^3^<i>P</i>,<i>C</i>^1^,<i>P</i>'}iodidonickel(II)
;
_journal_coeditor_code           NK2088
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m437
_journal_paper_doi               10.1107/S1600536811008828
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C30 H23 O2 P2) I]'
_chemical_formula_moiety         'C30 H23 I Ni O2 P2'
_chemical_formula_sum            'C30 H23 I Ni O2 P2'
_chemical_formula_weight         663.03
_chemical_name_systematic
;
{2,6-Bis[(diphenylphosphanyl)oxy]phenyl-
\k^3^<i>P</i>,<i>C</i>^1^,<i>P</i>'}iodidonickel(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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.4290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4446(3)
_cell_length_b                   10.8531(2)
_cell_length_c                   17.3131(3)
_cell_measurement_reflns_used    24450
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.35
_cell_measurement_theta_min      5.07
_cell_volume                     2664.34(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'UdMX (Maris, 2004) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35047
_diffrn_reflns_theta_full        72.37
_diffrn_reflns_theta_max         72.37
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    11.491
_exptl_absorpt_correction_T_max  0.3555
_exptl_absorpt_correction_T_min  0.1975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.779
_refine_ls_extinction_coef       0.00190(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.5043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                5142
_reflns_number_total             5259
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2088.cif
_cod_data_source_block           I
_cod_original_cell_volume        2664.33(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229780
_cod_database_fobs_code          2229780