An Isocyanide Probe for Heme Electronic Structure: Bis(tert-butyIisocyanide) Complex of Diazaporphyrin Showing a Unique (dxy)2(dxz dyz)3 Ground State
Yoshiki Ohgo; Saburo Neya; Hidehiro Uekusa; Mikio Nakamura; Chemical Communications  (2006) –; doi:10.1039/b609910f

data_7101525
_publ_section_title
;
An Isocyanide Probe for Heme Electronic Structure:
Bis(tert-butyIisocyanide) Complex of
Diazaporphyrin Showing a Unique
(dxy)2(dxz dyz)3 Ground State
;
_journal_issue                   44
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b609910f
_journal_year                    2006
_chemical_formula_moiety         'C50 H58 Fe N10, Cl O4, C H2 Cl2'
_chemical_formula_sum            'C51 H60 Cl3 Fe N10 O4'
_chemical_formula_weight         1039.29
_chemical_name_common
;
(bis(4-cyanopyridine)(2,8,12,18-tetrabutyl-3,7,13,17-
tetramethyl-5,15-diazaporphyrinate-\k^4^N))iron(III)perchlorate
dichloromethane solvate
;
_chemical_name_systematic
;
[bis(4-cyanopyridine)(2,8,12,18-tetrabutyl-
3,7,13,17-tetramethyl-
5,15-diazaporphyrinate-\k^4^N)]iron(III)perchlorate
dichloromethane solvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                94.668(8)
_cell_angle_beta                 109.913(9)
_cell_angle_gamma                109.878(9)
_cell_formula_units_Z            2
_cell_length_a                   12.935(4)
_cell_length_b                   14.355(6)
_cell_length_c                   15.946(6)
_cell_measurement_reflns_used    31961
_cell_measurement_temperature    80
_cell_measurement_theta_max      54.8
_cell_measurement_theta_min      6.1
_cell_volume                     2552.1(17)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992a)
;
_computing_data_reduction
;
MSC/AFC Diffractometer Control Software. Data Reduction:
TEXSAN (Molecular Structure Corporation, 1992b)
;
_computing_molecular_graphics    'SV (Nemoto & Ohashi, 1993)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      80
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'RIGAKU RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35216
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
ABSCOR(Higashi et al., 1968)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.248
_refine_diff_density_min         -1.950
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         11471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1749P)^2^+5.0201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2436
_refine_ls_wR_factor_ref         0.2634
_reflns_number_gt                9286
_reflns_number_total             11471
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b609910f.txt
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-07

The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7101525