Manganese N-confused porphyrin reactivity: CH bond activation and meso carbon reductionElectronic supplementary information (ESI) available: absorption spectra for 3 and 4. See http://www.rsc.org/suppdata/cc/b3/b310522a/
Harvey, John D.; Ziegler, Christopher J.; Chemical Communications  (2003) 2890–; doi:10.1039/b310522a

data_7111313
_publ_section_title
;
 Manganese N-confused porphyrin reactivity: CH bond activation and meso
 carbon reductionElectronic supplementary information (ESI) available:
 absorption spectra for 3 and 4. See
 http://www.rsc.org/suppdata/cc/b3/b310522a/
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2890
_journal_paper_doi               10.1039/b310522a
_journal_year                    2003
_chemical_formula_sum            'C54 H38 Mn N6'
_chemical_formula_weight         825.84
_chemical_name_common
;(5,10,15,20-tetraphenyl-2-aza-21-carba-
porphyrinato)(bispyridine)manganese(iii)
;
_chemical_name_systematic
;
(5,10,15,20-tetraphenyl-2-aza-21-carba-porphyrinato)(bispyridine)manganese(III)
;
_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                102.230(8)
_cell_angle_beta                 103.598(8)
_cell_angle_gamma                114.516(7)
_cell_formula_units_Z            1
_cell_length_a                   9.561(5)
_cell_length_b                   10.936(5)
_cell_length_c                   11.715(6)
_cell_measurement_reflns_used    2486
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.35
_cell_volume                     1014.8(9)
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7929
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green-black
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             429
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.752
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1260P)^2^+2.2347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2256
_reflns_number_gt                3137
_reflns_number_total             3970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310522asup1.cif
_cod_data_source_block           MnNCTTP(py)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_sg_symbol_H-M      P-1
_cod_database_code               7111313