Synthesis and spectroelectrochemistry of N-cobaltacarborane porphyrin conjugates.
Hao, Erhong; Zhang, Min; E, Wenbo; Kadish, Karl M.; Fronczek, Frank R.; Courtney, Brandy H.; Vicente, M Graça H; Bioconjugate chemistry 19 (2008) 2171–2181; doi:10.1021/bc800265w

data_1504327
_publ_section_title
;
 Synthesis and spectroelectrochemistry of N-cobaltacarborane porphyrin
 conjugates.
;
_journal_issue                   11
_journal_name_full               'Bioconjugate chemistry'
_journal_page_first              2171
_journal_page_last               2181
_journal_paper_doi               10.1021/bc800265w
_journal_volume                  19
_journal_year                    2008
_chemical_compound_source        'local laboratory'
_chemical_formula_moiety         'C52 H59 B18 Co1 N4 O2, H2 O1, 2(C5 H5 N1)'
_chemical_formula_sum            'C62 H71 B18 Co N6 O3'
_chemical_formula_weight         1201.76
_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                66.662(7)
_cell_angle_beta                 76.501(6)
_cell_angle_gamma                83.995(7)
_cell_formula_units_Z            2
_cell_length_a                   14.488(2)
_cell_length_b                   15.269(2)
_cell_length_c                   15.850(3)
_cell_measurement_reflns_used    20681
_cell_measurement_temperature    110
_cell_measurement_theta_max      32.577
_cell_measurement_theta_min      2.546
_cell_volume                     3130.2(9)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_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  0.1181
_diffrn_reflns_av_sigmaI/netI    0.2023
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73501
_diffrn_reflns_theta_full        32.59
_diffrn_reflns_theta_max         32.59
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.985
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         22598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.2247
_refine_ls_R_factor_gt           0.0936
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+3.4541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                10070
_reflns_number_total             22598
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc800265w_si_003.cif
_cod_data_source_block           N-cobaltacarboranePorphyrin3
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3130.2(8)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_database_code               1504327