Base-Free Phosphine−Sulfonate Nickel Benzyl Complexes
Zhou, Xiaoyuan; Bontemps, Sébastien; Jordan, Richard F.; Organometallics 27 (2008) 4821–; doi:10.1021/om800741w

data_4072305
_publ_section_title
;
 Base-Free Phosphine&#x2212;Sulfonate Nickel Benzyl Complexes
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4821
_journal_paper_doi               10.1021/om800741w
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C28 H27 Ni O5 P S'
_chemical_formula_weight         565.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.407(4)
_cell_angle_beta                 95.245(4)
_cell_angle_gamma                112.580(4)
_cell_formula_units_Z            2
_cell_length_a                   9.566(2)
_cell_length_b                   9.877(2)
_cell_length_c                   15.129(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1250.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12010
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  0.8933
_exptl_absorpt_correction_T_min  0.8309
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0647P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                3276
_reflns_number_total             4416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800741w_si_002.cif
_cod_data_source_block           zhou01s
_cod_original_cell_volume        1250.2(5)
_cod_database_code               4072305