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_4303512
_publ_section_title
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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 H32 N4 O2, C H Cl3'
_chemical_formula_sum            'C41 H33 Cl3 N4 O2'
_chemical_formula_weight         720.06
_chemical_name_systematic
;
 ?
;
_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                 90.199(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.711(2)
_cell_length_b                   13.3259(10)
_cell_length_c                   18.9309(15)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      68.0
_cell_measurement_theta_min      3.0
_cell_volume                     7242.9(9)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_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  0.041
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49650
_diffrn_reflns_theta_full        66.6
_diffrn_reflns_theta_max         69.0
_diffrn_reflns_theta_min         3.0
_exptl_absorpt_coefficient_mu    2.621
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.37
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.000159(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         6591
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.7002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.088
_refine_ls_wR_factor_ref         0.093
_reflns_number_gt                5561
_reflns_number_total             6591
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic9014866_si_003.cif
_cod_data_source_block           roberto25
_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      'C 1 2/c 1 '
_cod_database_code               4303512