Dimeric and monomeric forms of manganese N-confused porphyrin
Harvey, John D.; Ziegler, Christopher J.; Chemical Communications  (2002) 1942–; doi:10.1039/b205345d

data_7114513
_publ_section_title
;
 Dimeric and monomeric forms of manganese N-confused porphyrin
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1942
_journal_paper_doi               10.1039/b205345d
_journal_year                    2002
_chemical_formula_sum            'C48.5 H38.5 Mn N6.5'
_chemical_formula_weight         767.30
_chemical_name_common
'manganese N-confused tetraphenylporphyrin pyridine complex'
_chemical_name_systematic
; 
(5,10,15,20-tetraphenyl-2-aza-21-carba-porphyrinato)(pyridine)manganese(II) 
;
_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                73.783(3)
_cell_angle_beta                 69.248(3)
_cell_angle_gamma                66.975(3)
_cell_formula_units_Z            2
_cell_length_a                   12.931(3)
_cell_length_b                   13.497(3)
_cell_length_c                   14.928(3)
_cell_measurement_reflns_used    1036
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.60
_cell_measurement_theta_min      2.40
_cell_volume                     2212.1(8)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.1030
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15744
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         7755
_refine_ls_number_restraints     444
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.417
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1514P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2265
_refine_ls_wR_factor_ref         0.2545
_reflns_number_gt                4582
_reflns_number_total             7755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205345d.txt
_cod_data_source_block           MnNCP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C48.50 H38.50 Mn N6.50'
_cod_database_code               7114513