Dianionic and trianionic macrocycles in cobalt N-confused porphyrin complexesElectronic supplementary information (ESI) available: Absorption spectra for 1, 2 and 4. See http://www.rsc.org/suppdata/cc/b4/b404261a/
Harvey, John D.; Ziegler, Christopher J.; Chemical Communications  (2004) 1666–1667; doi:10.1039/b404261a

data_7110296
_publ_section_title
;
 Dianionic and trianionic macrocycles in cobalt N-confused porphyrin
 complexesElectronic supplementary information (ESI) available: Absorption
 spectra for 1, 2 and 4. See http://www.rsc.org/suppdata/cc/b4/b404261a/
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1666
_journal_page_last               1667
_journal_paper_doi               10.1039/b404261a
_journal_year                    2004
_chemical_formula_sum            'C69 H51 Co2 N7 O9 P'
_chemical_formula_weight         1271.00
_chemical_name_common
;(2-aza-21-carba-5,10,15,20-
tetraphenylporphyrinato)Cobalt(iii) PPH3
;
_chemical_name_systematic
;
(2-aza-21-carba-5,10,15,20-tetraphenylporphyrinato)Cobalt(III) PPH3
;
_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                70.304(2)
_cell_angle_beta                 63.161(2)
_cell_angle_gamma                73.503(2)
_cell_formula_units_Z            2
_cell_length_a                   14.5294(19)
_cell_length_b                   15.1545(19)
_cell_length_c                   15.400(2)
_cell_measurement_reflns_used    3385
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      2.31
_cell_volume                     2813.3(6)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22113
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.9219
_exptl_absorpt_correction_T_min  0.7447
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green-black
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1310
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         10936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+22.6151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.1963
_reflns_number_gt                8118
_reflns_number_total             10936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b404261asup1.cif
_cod_data_source_block           Co(NCTPP)(PPh3)Co(NO3)3C7H8
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110296