{<i>rac</i>-5-[Methoxy(phenyl)methyl]-10,20-diphenylporphyrinato}nickel(II)
Senge, Mathias O.; Dahms, Katja; Acta Crystallographica Section E 67 (2011) m265–; doi:10.1107/S1600536811002960

data_2229055
_publ_section_title
;
 {<i>rac</i>-5-[Methoxy(phenyl)methyl]-10,20-diphenylporphyrinato}nickel(II)
;
_journal_coeditor_code           GO2001
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m265
_journal_paper_doi               10.1107/S1600536811002960
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C40 H28 N4 O)]'
_chemical_formula_moiety         'C40 H28 N4 Ni1 O1'
_chemical_formula_sum            'C40 H28 N4 Ni O'
_chemical_formula_weight         639.37
_chemical_name_systematic
;
{<i>rac</i>-5-[Methoxy(phenyl)methyl]-10,20-diphenylporphyrinato}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                72.356(6)
_cell_angle_beta                 85.305(8)
_cell_angle_gamma                74.219(7)
_cell_formula_units_Z            2
_cell_length_a                   10.869(2)
_cell_length_b                   11.984(2)
_cell_length_c                   12.332(3)
_cell_measurement_reflns_used    4706
_cell_measurement_temperature    123.1500
_cell_measurement_theta_max      28.2771
_cell_measurement_theta_min      1.9470
_cell_volume                     1473.0(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device
;
Rigaku Saturn724
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29300
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 500
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.8726
_exptl_absorpt_correction_T_min  0.8726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.517
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0324P)^2^+1.2452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                6754
_reflns_number_total             7270
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            go2001.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C40 H28 N4 Ni1 O1'
_cod_database_code               2229055
_cod_database_fobs_code          2229055