[2,6-Bis(di-<i>tert</i>-butylphosphinomethyl)phenyl-κ^3^<i>P</i>,<i>C</i>^1^,<i>P</i>'](nitrato-κ<i>O</i>)nickel(II)
Boro, Brian J.; Dickie, Diane A.; Duesler, Eileen N.; Goldberg, Karen I.; Kemp, Richard A.; Acta Crystallographica Section E 64 (2008) m1402–; doi:10.1107/S1600536808032376

data_2219751
_publ_section_title
'[2,6-Bis(di-<i>tert</i>-butylphosphinomethyl)phenyl-\k^3^<i>P</i>,<i>C</i>^1^,<i>P</i>'](nitrato-\k<i>O</i>)nickel(II)'
_journal_coeditor_code           AT2643
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1402
_journal_paper_doi               10.1107/S1600536808032376
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C24 H43 P2) (N O3)]'
_chemical_formula_moiety         'C24 H43 N Ni O3 P2'
_chemical_formula_sum            'C24 H43 N Ni O3 P2'
_chemical_formula_weight         514.24
_chemical_name_systematic
;
[2,6-Bis(di-<i>tert</i>-butylphosphinomethyl)phenyl-
\k^3^<i>P</i>,<i>C</i>^1^,<i>P</i>'](nitrato-\k<i>O</i>)nickel(II)
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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            8
_cell_length_a                   24.0023(14)
_cell_length_b                   12.6350(6)
_cell_length_c                   17.6528(6)
_cell_measurement_reflns_used    9535
_cell_measurement_temperature    225(2)
_cell_measurement_theta_max      30.33
_cell_measurement_theta_min      2.16
_cell_volume                     5353.5(4)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'APEX2 (Bruker, 2007)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33484
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.8455
_exptl_absorpt_correction_T_min  0.6707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            orange--brown
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cut-prism
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.376
_refine_ls_abs_structure_details 'Flack (1983), 1976 Freidel pairs'
_refine_ls_abs_structure_Flack   0.012(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         4078
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0301
_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^)+(0.1P)^2^+0.25P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                3703
_reflns_number_total             4078
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2643.cif
_cod_data_source_block           I
_cod_database_code               2219751
_cod_database_fobs_code          2219751