(η^5^-Cyclopentadienyl)(2-naphthylethynyl)(triphenylphosphine-κ<i>P</i>)nickel(II)
Butler, Peter; Gallagher, John F.; Lough, Alan J.; Manning, A. R.; Acta Crystallographica Section E 63 (2007) m1415–m1415; doi:10.1107/S1600536807016832

data_2213594
_publ_section_title
(\h^5^-Cyclopentadienyl)(2-naphthylethynyl)(triphenylphosphine-\k<i>P</i>)nickel(II)
_journal_coeditor_code           TK2154
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1415
_journal_page_last               m1415
_journal_paper_doi               10.1107/S1600536807016832
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C5 H5) (C12 H7) (C18 H15 P)]'
_chemical_formula_moiety         'C35 H27 Ni P'
_chemical_formula_sum            'C35 H27 Ni P'
_chemical_formula_weight         537.25
_chemical_name_systematic
;
(\h^5^-Cyclopentadienyl)(2-naphthylethynyl)(triphenylphosphine-\kP)nickel(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
_cell_angle_alpha                90.00
_cell_angle_beta                 108.439(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4455(4)
_cell_length_b                   12.7392(5)
_cell_length_c                   15.2816(4)
_cell_measurement_reflns_used    17521
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     2667.81(15)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device       'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_sigmaI/netI    0.1068
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8684
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.81
_diffrn_standards_number         17521
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0504P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                3173
_reflns_number_total             5695
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2154.cif
_cod_data_source_block           I
_cod_original_cell_volume        2667.80(15)
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213594
_cod_database_fobs_code          2213594