Iron and Copper Complexes of Tetraphenyl-m-benziporphyrin: Reactivity of the Internal C-H Bond
Chen-Hsiung Hung; Fei-Chien Chang; Cheng-Yu Lin; Krystyna Rachlewicz; Marcin Stępień; Lechosław Latos-Grażyński; Gene-Hsiang Lee; Shie-Ming Peng; Inorganic Chemistry 43 (2004) 4118–4120; doi:10.1021/ic049821l

data_4311292
_publ_section_title
;
 Iron and Copper Complexes of Tetraphenyl-m-benziporphyrin: Reactivity of
 the Internal C-H Bond
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4118
_journal_page_last               4120
_journal_paper_doi               10.1021/ic049821l
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C53 H38 Br Fe N3'
_chemical_formula_weight         852.62
_chemical_name_systematic
; 
 ? 
;
_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                78.544(2)
_cell_angle_beta                 79.527(2)
_cell_angle_gamma                77.699(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0498(13)
_cell_length_b                   11.5449(13)
_cell_length_c                   16.5738(19)
_cell_measurement_temperature    150(2)
_cell_volume                     2003.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.1361
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12718
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.8598
_exptl_absorpt_correction_T_min  0.7274
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark Green'
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0285P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                4626
_reflns_number_total             8844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049821lsi20040212_113620_1.cif
_cod_data_source_block           c:\xray\h704\work\h704m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4311292