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_7110295
_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            'C64 H47 Cl4 Co2 N7 O9 P'
_chemical_formula_weight         1348.72
_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                91.296(4)
_cell_angle_beta                 102.294(4)
_cell_angle_gamma                109.626(4)
_cell_formula_units_Z            2
_cell_length_a                   12.103(3)
_cell_length_b                   16.031(4)
_cell_length_c                   16.390(4)
_cell_measurement_reflns_used    5781
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.47
_cell_volume                     2911.3(13)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22525
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.9353
_exptl_absorpt_correction_T_min  0.5574
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1378
_exptl_crystal_size_max          1.60
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.904
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         11319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.169
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0997P)^2^+3.2192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1814
_reflns_number_gt                9395
_reflns_number_total             11319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b404261asup1.cif
_cod_data_source_block           Co(NCTPP)(PPH3)Co(NO3)3(CH2Cl2)2
_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_cell_volume        2911.2(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110295