Bis{bis[2-(diisopropylphosphanyl)phenyl]phosphanido-κ^3^<i>P</i>,<i>P</i>',<i>P</i>''}chloridonickel(II)
Tedesco, Consiglia; Lamberti, Marina; Mazzeo, Mina; Acta Crystallographica Section E 68 (2012) m1459–; doi:10.1107/S1600536812044947

data_2236921
_publ_section_title
;
 Bis{bis[2-(diisopropylphosphanyl)phenyl]phosphanido-\k^3^<i>P</i>,<i>P</i>',<i>P</i>''}chloridonickel(II)
;
_journal_coeditor_code           IM2406
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1459
_journal_paper_doi               10.1107/S1600536812044947
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C24 H36 P3) Cl]'
_chemical_formula_moiety         'C24 H36 Cl Ni P3'
_chemical_formula_sum            'C24 H36 Cl Ni P3'
_chemical_formula_weight         511.60
_chemical_name_systematic
;
Bis{bis[2-(diisopropylphosphanyl)phenyl]phosphanido-
\k^3^<i>P</i>,<i>P</i>',<i>P</i>''}chloridonickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.043(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.752(3)
_cell_length_b                   11.978(2)
_cell_length_c                   15.554(4)
_cell_measurement_reflns_used    10236
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.34
_cell_measurement_theta_min      1.81
_cell_volume                     2514.6(10)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.732
_diffrn_measurement_device_type
;
Rigaku Mercury2
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36493
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         38.34
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         10236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0583P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                7497
_reflns_number_total             10236
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2406.cif
_cod_data_source_block           I
_cod_original_cell_volume        2514.7(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236921
_cod_database_fobs_code          2236921