{2,6-Bis[(di-<i>tert</i>-butylphosphino)methyl]phenyl}chloridonickel(II)
Boro, Brian J.; Dickie, Diane A.; Goldberg, Karen I.; Kemp, Richard A.; Acta Crystallographica Section E 64 (2008) m1304–; doi:10.1107/S1600536808029814

data_2219684
_publ_section_title
;
 {2,6-Bis[(di-<i>tert</i>-butylphosphino)methyl]phenyl}chloridonickel(II)
;
_journal_coeditor_code           PV2105
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1304
_journal_paper_doi               10.1107/S1600536808029814
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C24 H43 P2) Cl]'
_chemical_formula_moiety         'C24 H43 Cl Ni P2'
_chemical_formula_sum            'C24 H43 Cl Ni P2'
_chemical_formula_weight         487.68
_chemical_name_systematic
;
{2,6-Bis[(di-<i>tert</i>-butylphosphino)methyl]phenyl}chloridonickel(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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3394(4)
_cell_length_b                   15.0463(5)
_cell_length_c                   15.4184(5)
_cell_measurement_reflns_used    8656
_cell_measurement_temperature    225(2)
_cell_measurement_theta_max      32.48
_cell_measurement_theta_min      2.23
_cell_volume                     2630.63(15)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      225(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            84881
_diffrn_reflns_theta_full        33.21
_diffrn_reflns_theta_max         33.21
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            gold-brown
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.498
_refine_ls_abs_structure_details 'Flack (1983), with 4507 Friedel pairs'
_refine_ls_abs_structure_Flack   0.006(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         10074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0439P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                8461
_reflns_number_total             10074
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2105.cif
_cod_data_source_block           I
_cod_database_code               2219684
_cod_database_fobs_code          2219684