[<i>N</i>,<i>N</i>-Bis(diphenylphosphanyl)propanamine-κ^2^<i>P</i>,<i>P</i>']dichloridonickel(II)
Yin, Bang-Shao; Li, Tian-Bao; Yang, Ming-Sheng; Acta Crystallographica Section E 67 (2011) m1572–; doi:10.1107/S1600536811042760

data_2232295
_publ_section_title
;
 [<i>N</i>,<i>N</i>-Bis(diphenylphosphanyl)propanamine-\k^2^<i>P</i>,<i>P</i>']dichloridonickel(II)
;
_journal_coeditor_code           HB6453
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1572
_journal_paper_doi               10.1107/S1600536811042760
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni Cl2 (C27 H27 N P2)]'
_chemical_formula_moiety         'C27 H27 Cl2 N Ni P2'
_chemical_formula_sum            'C27 H27 Cl2 N Ni P2'
_chemical_formula_weight         557.05
_chemical_name_systematic
;
[<i>N</i>,<i>N</i>-Bis(diphenylphosphanyl)propanamine-
\k^2^<i>P</i>,<i>P</i>']dichloridonickel(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
_cell_angle_alpha                90.00
_cell_angle_beta                 122.669(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.210(4)
_cell_length_b                   19.308(7)
_cell_length_c                   15.538(4)
_cell_measurement_reflns_used    7237
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      1.9
_cell_volume                     2578.5(16)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21461
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.9573
_exptl_absorpt_correction_T_min  0.9171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.663
_refine_diff_density_min         -0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+3.0298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                3978
_reflns_number_total             4550
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6453.cif
_cod_data_source_block           I
_cod_original_cell_volume        2578.5(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232295
_cod_database_fobs_code          2232295