N-Heterocyclic Carbene Embedded in an N-Confused Porphyrin Framework
Motoki Toganoh; Takayoshi Hihara; Hiroyuki Furuta; Inorganic Chemistry 49 (2010) 8182–8184; doi:10.1021/ic1016356

data_4316562
_publ_section_title
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 N-Heterocyclic Carbene Embedded in an N-Confused Porphyrin Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8182
_journal_page_last               8184
_journal_paper_doi               10.1021/ic1016356
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C48 H27 N4 O3 Re'
_chemical_formula_sum            'C48 H27 N4 O3 Re'
_chemical_formula_weight         893.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                64.30(6)
_cell_angle_beta                 86.16(8)
_cell_angle_gamma                63.52(6)
_cell_formula_units_Z            2
_cell_length_a                   12.436(14)
_cell_length_b                   13.465(9)
_cell_length_c                   14.083(16)
_cell_measurement_reflns_used    5377
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.0909
_cell_measurement_theta_min      1.6248
_cell_volume                     1879(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device
;
Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_sigmaI/netI    0.1072
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17372
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    3.284
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB''(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            voilet
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         5.443
_refine_diff_density_min         -3.919
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0816
_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^)+(0.1382P)^2^+4.1216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2492
_reflns_number_gt                6156
_reflns_number_total             8063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1016356_si_002.cif
_cod_data_source_block           Re(NHC-NCP)(CO)3-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1879(3)
_cod_database_code               4316562