(5-<i>n</i>-Butyl-10,20-diisobutylporphyrinato)nickel(II)
Senge, Mathias O.; Dahms, Katja; Acta Crystallographica Section E 70 (2014) m251–; doi:10.1107/S1600536814012884

data_2239640
_publ_section_title
;
 (5-<i>n</i>-Butyl-10,20-diisobutylporphyrinato)nickel(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m251
_journal_paper_doi               10.1107/S1600536814012884
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ni (C32 H36 N4)]'
_chemical_formula_moiety         'C32 H36 N4 Ni'
_chemical_formula_sum            'C32 H36 N4 Ni'
_chemical_formula_weight         535.34
_chemical_name_systematic
;
(5-<i>n</i>-Butyl-10,20-diisobutylporphyrinato)nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                87.474(2)
_cell_angle_beta                 81.501(2)
_cell_angle_gamma                89.955(2)
_cell_formula_units_Z            4
_cell_length_a                   10.2557(14)
_cell_length_b                   11.3234(15)
_cell_length_c                   23.220(3)
_cell_measurement_reflns_used    5659
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      55.084
_cell_measurement_theta_min      5.327
_cell_volume                     2664.3(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34414
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         0.89
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.8161
_exptl_absorpt_correction_T_min  0.7518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         12344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0531P)^2^+1.1259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                9370
_reflns_number_total             12344
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5460sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2664.2(6)
_cod_database_code               2239640
_cod_database_fobs_code          2239640