A cytochrome b model, [Fe(TPP)(4-MeHIm)~2~][K(222-cryptand)]~2~Cl~2~
Silvernail, Nathan J.; Noll, Bruce C.; Scheidt, W. Robert; Acta Crystallographica Section E 61 (2005) m1201–m1203; doi:10.1107/S1600536805015989

data_2206012
_publ_section_title
;
 A cytochrome b model, [Fe(TPP)(4-MeHIm)~2~][K(222-cryptand)]~2~Cl~2~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1201
_journal_page_last               m1203
_journal_paper_doi               10.1107/S1600536805015989
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Fe (C44 H28 N8) (C4 H6 N2)2][K (C18 H36 N2 O6)]2 Cl2'
_chemical_formula_moiety         'C52 H40 Fe N8, 2C18 H36 K N2 O6, 2Cl'
_chemical_formula_sum            'C88 H112 Cl2 Fe K2 N12 O12'
_chemical_formula_weight         1734.85
_chemical_name_common            '[Fe(TPP)(4-MeHIm)~2~]2(K(222)Cl)'
_chemical_name_systematic
;
(5-methyl-4H-imidazole)(5,10,15,20-tetraphenylporphyrinato)iron(II)
bis[(222-cryptand)potassium(I)] dichloride
;
_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                73.5040(10)
_cell_angle_beta                 81.8360(10)
_cell_angle_gamma                85.0610(10)
_cell_formula_units_Z            1
_cell_length_a                   12.4441(2)
_cell_length_b                   12.7433(2)
_cell_length_c                   14.5723(2)
_cell_measurement_reflns_used    9508
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.08
_cell_measurement_theta_min      2.41
_cell_volume                     2190.74(6)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and SHELXTL (Sheldrick, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .988
_diffrn_measured_fraction_theta_max .988
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            79801
_diffrn_reflns_theta_full        36.00
_diffrn_reflns_theta_max         36.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.9008
_exptl_absorpt_correction_T_min  0.7176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.27
_refine_diff_density_max         .918
_refine_diff_density_min         -.960
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         20486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.071P)^2^+0.5056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                16529
_reflns_number_total             20486
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6425.cif
_cod_data_source_block           I
_cod_database_code               2206012
_cod_database_fobs_code          2206012