Facile Peripheral Modification of N-Confused Porphyrin
Wenchao Qu; Tang Ding; Anil Cetin; John D. Harvey; Michael J. Taschner; Christopher J. Ziegler; Journal of Organic Chemistry 71 (2006) 811–814; doi:10.1021/jo052188g

data_4021421
_publ_section_title
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 Facile Peripheral Modification of N-Confused Porphyrin
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              811
_journal_page_last               814
_journal_paper_doi               10.1021/jo052188g
_journal_volume                  71
_journal_year                    2006
_chemical_formula_sum            'C60 H55 Co N5 O2'
_chemical_formula_weight         937.02
_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                77.699(4)
_cell_angle_beta                 79.722(4)
_cell_angle_gamma                67.390(4)
_cell_formula_units_Z            2
_cell_length_a                   13.029(4)
_cell_length_b                   13.734(4)
_cell_length_c                   13.913(4)
_cell_measurement_reflns_used    1527
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.94
_cell_measurement_theta_min      2.39
_cell_volume                     2232.5(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0756
_diffrn_reflns_av_sigmaI/netI    0.1498
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15880
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.4524
_exptl_absorpt_correction_type   'Empirical SADABS'
_exptl_crystal_colour            green-black
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             927
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.711
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     551
_refine_ls_number_reflns         7843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.0988
_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^)+(0.1540P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2454
_refine_ls_wR_factor_ref         0.2793
_reflns_number_gt                4092
_reflns_number_total             7843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo052188gsi20051020_042546_2.cif
_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 
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_cod_database_code               4021421