<i>trans</i>-(4-Acetylnaphthyl)chloridobis(triphenylphosphine-κ<i>P</i>)nickel(II) dichloromethane solvate
Liu, Yu-Hua; Chen, Chen; Yang, Lian-Ming; Acta Crystallographica Section E 64 (2008) m1225–; doi:10.1107/S1600536808027621

data_2219516
_publ_section_title
;<i>trans</i>-(4-Acetylnaphthyl)chloridobis(triphenylphosphine-\k<i>P</i>)nickel(II)
 dichloromethane solvate
;
_journal_coeditor_code           BV2106
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1225
_journal_paper_doi               10.1107/S1600536808027621
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C12 H9 O) Cl (C18 H15 P)2], C H2 Cl2'
_chemical_formula_moiety         'C48 H39 Cl Ni O P2, C H2 Cl2'
_chemical_formula_sum            'C49 H41 Cl3 Ni O P2'
_chemical_formula_weight         872.82
_chemical_name_systematic
;
<i>trans</i>-(4-Acetylnaphthyl)chloridobis(triphenylphosphine-\kP)nickel(II)
dichloromethane solvate
;
_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                 117.95(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.203(4)
_cell_length_b                   10.957(2)
_cell_length_c                   21.048(4)
_cell_measurement_reflns_used    14070
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.15
_cell_volume                     4319.5(18)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2001)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2001)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP area-detector'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0976
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14070
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.9029
_exptl_absorpt_correction_T_min  0.8532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7579
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0797
_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^)+(0.074P)^2^+3.5819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                4611
_reflns_number_total             7579
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2106.cif
_cod_data_source_block           I
_cod_original_cell_volume        4319.5(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219516
_cod_database_fobs_code          2219516