6-azahemiporphycene: a further example of corrole metamorphosis.
Mandoj, Federica; Stefanelli, Manuela; Nardis, Sara; Mastroianni, Marco; Fronczek, Frank R; Smith, Kevin M; Paolesse, Roberto; Chemical communications (Cambridge, England) 34 (2009) 1580–1582; doi:10.1039/b821390a

data_7104249
_publ_section_title
;
 6-azahemiporphycene: a further example of corrole metamorphosis.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1580
_journal_page_last               1582
_journal_paper_doi               10.1039/b821390a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C49 H49 N5, 0.5(C H Cl3)'
_chemical_formula_sum            'C49.5 H49.5 Cl1.5 N5'
_chemical_formula_weight         767.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 100.415(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.7719(8)
_cell_length_b                   16.7114(9)
_cell_length_c                   29.2505(16)
_cell_measurement_reflns_used    5857
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      59.3
_cell_measurement_theta_min      2.7
_cell_volume                     8544.1(8)
_computing_cell_refinement       'Bruker Apex-II '
_computing_data_collection       'Bruker Apex-II'
_computing_data_reduction        'Bruker Apex-II '
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Kappa Apex-II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.123
_diffrn_reflns_av_sigmaI/netI    0.183
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            78706
_diffrn_reflns_theta_full        59.3
_diffrn_reflns_theta_max         59.3
_diffrn_reflns_theta_min         2.7
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
Final refinement was carried out vs. SQUEEZED data.
;
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.83
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         12255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.236
_refine_ls_R_factor_gt           0.120
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1864P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.305
_refine_ls_wR_factor_ref         0.360
_reflns_number_gt                4703
_reflns_number_total             12255
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b821390a.txt
_cod_data_source_block           roberto19
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/n'
_cod_original_formula_sum        'C49.50 H49.50 Cl1.50 N5'
_cod_database_code               7104249