Cobalt carbaporphyrin-catalyzed cyclopropanation
Kimberly Fields; James Engle; Saovalak Sripothongnak; Chungsik Kim; X. Peter Zhang; Christopher Ziegler; Chem.Commun. 47 (2011) 749–; doi:10.1039/c0cc03894f

data_7105823
_publ_section_title
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 Cobalt carbaporphyrin-catalyzed cyclopropanation
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_journal_name_full               Chem.Commun.
_journal_page_first              749
_journal_paper_doi               10.1039/c0cc03894f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C55 H40 Co N6'
_chemical_formula_weight         843.86
_chemical_name_systematic
;
?
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_space_group_IT_number           2
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_atom_sites_solution_primary     direct
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_cell_formula_units_Z            2
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_cell_length_b                   13.2874(15)
_cell_length_c                   14.1474(16)
_cell_measurement_reflns_used    2448
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.22
_cell_volume                     2067.8(4)
_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)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_correction_T_min  0.9595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS; Sheldrick, 2004 [Sheldrick, G. M. (2004)]'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
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_refine_diff_density_max         0.789
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_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0755
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+1.6304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                5783
_reflns_number_total             8810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03894F.TXT
_cod_data_source_block           CoII(2-N-CH3-NCTPP)py
_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_original_sg_symbol_H-M      P-1
_cod_database_code               7105823