{5,10,15,20-Tetrakis[4-(hexyloxy)phenyl]porphyrinato}nickel(II)
Wang, Yu-Fang; Zhao, Hong-Bin; Chen, Liang; Yang, De-Liang; Wang, Bang-Ying; Acta Crystallographica Section E 68 (2012) m814–; doi:10.1107/S160053681202226X

data_2234927
_publ_section_title
;
 {5,10,15,20-Tetrakis[4-(hexyloxy)phenyl]porphyrinato}nickel(II)
;
_journal_coeditor_code           BT5904
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m814
_journal_paper_doi               10.1107/S160053681202226X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C68 H76 N4 O4)]'
_chemical_formula_moiety         'C68 H76 N4 Ni O4'
_chemical_formula_sum            'C68 H76 N4 Ni O4'
_chemical_formula_weight         1072.04
_chemical_name_systematic
;
{5,10,15,20-Tetrakis[4-(hexyloxy)phenyl]porphyrinato}nickel(II)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7735(10)
_cell_length_b                   10.8439(6)
_cell_length_c                   28.7173(16)
_cell_measurement_reflns_used    7739
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.28
_cell_volume                     5846.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30888
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  0.9626
_exptl_absorpt_correction_T_min  0.9035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5173
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+7.6994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                3950
_reflns_number_total             5173
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5904.cif
_cod_data_source_block           I
_cod_database_code               2234927
_cod_database_fobs_code          2234927