[<i>meso</i>-Tetrakis(4-heptyloxyphenyl)porphyrinato]nickel(II)
Chen, Liang; Zhao, Hong-Bin; Xie, Yu-Jia; Yang, De-Liang; Wang, Bang-Ying; Acta Crystallographica Section E 66 (2010) m1455–; doi:10.1107/S1600536810041942

data_2227441
_publ_section_title
;
 [<i>meso</i>-Tetrakis(4-heptyloxyphenyl)porphyrinato]nickel(II)
;
_journal_coeditor_code           FK2026
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1455
_journal_paper_doi               10.1107/S1600536810041942
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C72 H84 N4 O4)]'
_chemical_formula_moiety         'C72 H84 N4 Ni O4'
_chemical_formula_sum            'C72 H84 N4 Ni O4'
_chemical_formula_weight         1128.14
_chemical_name_systematic
;
[<i>meso</i>-Tetrakis(4-heptyloxyphenyl)porphyrinato]nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.221(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.8843(12)
_cell_length_b                   19.0602(15)
_cell_length_c                   10.2398(8)
_cell_measurement_reflns_used    1476
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      22.57
_cell_measurement_theta_min      2.26
_cell_volume                     3099.5(4)
_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 area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14663
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_correction_T_min  0.9273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0487P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                3578
_reflns_number_total             5469
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fk2026.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227441
_cod_database_fobs_code          2227441