(5,15-Dianthracen-9-yl-10,20-dihexylporphyrinato)nickel(II): a planar nickel(II) porphyrin
Senge, Mathias O.; Davis, Mia; Acta Crystallographica Section E 66 (2010) m790–; doi:10.1107/S1600536810021434

data_2226609
_publ_section_title
;
 (5,15-Dianthracen-9-yl-10,20-dihexylporphyrinato)nickel(II): a planar
 nickel(II) porphyrin
;
_journal_coeditor_code           NG2783
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m790
_journal_paper_doi               10.1107/S1600536810021434
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C60 H52 N4)]'
_chemical_formula_moiety         'C60 H52 N4 Ni'
_chemical_formula_sum            'C60 H52 N4 Ni'
_chemical_formula_weight         887.77
_chemical_melting_point          ?
_chemical_name_systematic
;
(5,15-Dianthracen-9-yl-10,20-dihexylporphyrinato)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                97.246(6)
_cell_angle_beta                 91.222(4)
_cell_angle_gamma                91.402(6)
_cell_formula_units_Z            1
_cell_length_a                   7.797(3)
_cell_length_b                   9.387(3)
_cell_length_c                   15.285(5)
_cell_measurement_reflns_used    3864
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      31.2159
_cell_measurement_theta_min      2.4182
_cell_volume                     1109.1(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      118(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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     0.71075
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17330
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 500
_diffrn_standards_number         874
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.398
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                3233
_reflns_number_total             3875
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng2783.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'n/d' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2226609
_cod_database_fobs_code          2226609