<i>trans</i>-Chlorido{3-chloro-2-[(1-naphthyl)iminomethyl]phenyl-κ^2^<i>C</i>^1^,<i>N</i>}bis(trimethylphosphane)nickel(II)
Cao, Ruixia; Sun, Hongjian; Acta Crystallographica Section E 66 (2010) m1589–; doi:10.1107/S1600536810046234

data_2228248
_publ_section_title
;
 <i>trans</i>-Chlorido{3-chloro-2-[(1-naphthyl)iminomethyl]phenyl-\k^2^<i>C</i>^1^,<i>N</i>}bis(trimethylphosphane)nickel(II)
;
_journal_coeditor_code           BV2163
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1589
_journal_paper_doi               10.1107/S1600536810046234
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C17 H11 Cl N) Cl (C3 H9 P)2]'
_chemical_formula_moiety         'C23 H29 Cl2 N Ni P2'
_chemical_formula_sum            'C23 H29 Cl2 N Ni P2'
_chemical_formula_weight         511.02
_chemical_name_systematic
;
<i>trans</i>-Chlorido{3-chloro-2-[(1-
naphthyl)iminomethyl]phenyl-
\k^2^<i>C</i>^1^,<i>N</i>}bis(trimethylphosphane)nickel(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0529(19)
_cell_length_b                   15.855(3)
_cell_length_c                   17.869(4)
_cell_measurement_reflns_used    5708
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      3.45
_cell_volume                     2564.8(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9377
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         3.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.9172
_exptl_absorpt_correction_T_min  0.8794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.235
_refine_ls_abs_structure_details 'Flack (1983), 1530 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                3376
_reflns_number_total             3708
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2163.cif
_cod_data_source_block           I
_cod_original_cell_volume        2564.7(9)
_cod_database_code               2228248
_cod_database_fobs_code          2228248