[<i>N</i>,<i>N</i>-Bis(diphenylphosphanyl)benzylamine-κ^2^<i>P</i>,<i>P</i>']dichloridonickel(II) dichloromethane monosolvate
Yin, Bang-Shao; Li, Tian-Bao; Yang, Ming-Sheng; Acta Crystallographica Section E 67 (2011) m1571–; doi:10.1107/S1600536811042759

data_2232294
_publ_section_title
;
 [<i>N</i>,<i>N</i>-Bis(diphenylphosphanyl)benzylamine-\k^2^<i>P</i>,<i>P</i>']dichloridonickel(II)
 dichloromethane monosolvate
;
_journal_coeditor_code           HB6452
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1571
_journal_paper_doi               10.1107/S1600536811042759
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni Cl2 (C31 H27 N P2)], C H2 Cl2'
_chemical_formula_moiety         'C31 H27 Cl2 N Ni P2, C H2 Cl2'
_chemical_formula_sum            'C32 H29 Cl4 N Ni P2'
_chemical_formula_weight         690.01
_chemical_name_systematic
;\
[<i>N</i>,<i>N</i>-Bis(diphenylphosphanyl)benzylamine-\
\k^2^<i>P</i>,<i>P</i>']dichloridonickel(II) dichloromethane monosolvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.815(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.074(6)
_cell_length_b                   8.906(5)
_cell_length_c                   15.814(8)
_cell_measurement_reflns_used    6160
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.3
_cell_volume                     1558.9(14)
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13329
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.282
_refine_ls_abs_structure_details 'Flack (1983), xxx Friedel pairs'
_refine_ls_abs_structure_Flack   -0.024(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5495
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0486
_reflns_number_gt                4621
_reflns_number_total             5495
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6452.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Correcting the _chemical_name_systematic data item value by replacing the
 full stop symbol ('.') with the opening angle bracket symbol ('<') after
 consulting the original publication.

 Antanas Vaitkus,
 2018-10-12
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2232294
_cod_database_fobs_code          2232294