Tetraethylammonium dicyanido(5,10,15,20-tetraphenylporphyrinato)ferrate(III) dichloromethane monosolvate
Kassenova, Nazira; Hietsoi, Oleksandr; Yerkassov, Rakhmetulla; Shatruk, Michael; Acta Crystallographica Section E 69 (2013) m462–m463; doi:10.1107/S1600536813019119

data_2238409
_publ_section_title
;
 Tetraethylammonium
 dicyanido(5,10,15,20-tetraphenylporphyrinato)ferrate(III) dichloromethane
 monosolvate
;
_journal_coeditor_code           PJ2003
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m462
_journal_page_last               m463
_journal_paper_doi               10.1107/S1600536813019119
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'(C8 H20 N) [Fe (C44 H28 N4) (C N)2], C H2 Cl2'
_chemical_formula_moiety         'C8 H20 N +, Fe C46 H28 N6 -, C H2 Cl2'
_chemical_formula_sum            'C55 H50 Cl2 Fe N7'
_chemical_formula_weight         935.77
_chemical_name_systematic
;
Tetraethylammonium dicyanido(5,10,15,20-tetraphenylporphyrinato)ferrate(III)
dichloromethane monosolvate
;
_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                80.0750(10)
_cell_angle_beta                 77.5270(10)
_cell_angle_gamma                83.0770(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0069(8)
_cell_length_b                   15.0344(11)
_cell_length_c                   15.4350(11)
_cell_measurement_reflns_used    374
_cell_measurement_temperature    173(2)
_cell_volume                     2447.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'profile data from \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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19913
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_correction_T_min  0.9053
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         9891
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                7117
_reflns_number_total             9891
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pj2003.cif
_cod_data_source_block           I
_cod_database_code               2238409
_cod_database_fobs_code          2238409