6-Azahemiporphycene: A New Member of the Porphyrinoid Family
Federica Mandoj; Sara Nardis; Giuseppe Pomarico; Manuela Stefanelli; Luca Schiaffino; Gianfranco Ercolani; Luca Prodi; Damiano Genovese; Nelsi Zaccheroni; Frank R. Fronczek; Kevin M. Smith; Xiao Xiao; Jing Shen; Karl M. Kadish; Roberto Paolesse; Inorganic Chemistry 48 (2009) 10346–10357; doi:10.1021/ic9014866

data_4303511
_publ_section_title
;
6-Azahemiporphycene: A New Member of the Porphyrinoid Family
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10346
_journal_page_last               10357
_journal_paper_doi               10.1021/ic9014866
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C40 H31 N5 O3'
_chemical_formula_sum            'C40 H31 N5 O3'
_chemical_formula_weight         629.70
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 109.082(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.860(12)
_cell_length_b                   10.166(2)
_cell_length_c                   17.081(5)
_cell_measurement_reflns_used    5543
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.5
_cell_volume                     6213(3)
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w and \f 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  0.072
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22317
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.25
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.126
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+3.0781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.117
_refine_ls_wR_factor_ref         0.140
_reflns_number_gt                3334
_reflns_number_total             5698
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic9014866_si_002.cif
_cod_data_source_block           8FM
_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_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               4303511