Extending the corrole ring conjugation: preparation of β,β'-fused 2,3-[1',2'-b]pyrazinocorroles.
Berionni Berna, Beatrice; Nardis, Sara; Mandoj, Federica; Fronczek, Frank R.; Smith, Kevin M.; Paolesse, Roberto; Organic & biomolecular chemistry 14 (2016) 2891–2897; doi:10.1039/c5ob02572a

data_7154961
_publ_section_title
;
 Extending the corrole ring conjugation: preparation of \b,\b'-fused
 2,3-[1',2'-b]pyrazinocorroles.
;
_journal_issue                   10
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2891
_journal_page_last               2897
_journal_paper_doi               10.1039/c5ob02572a
_journal_volume                  14
_journal_year                    2016
_chemical_formula_moiety         'C61 H59 N8 Cu, 0.5(C H Cl3)'
_chemical_formula_sum            'C61.5 H59.5 Cl1.5 Cu N8'
_chemical_formula_weight         1027.39
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2015-11-18 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                105.241(5)
_cell_angle_beta                 95.294(5)
_cell_angle_gamma                106.089(5)
_cell_formula_units_Z            8
_cell_length_a                   21.9885(17)
_cell_length_b                   23.740(2)
_cell_length_c                   23.7797(18)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      66.37
_cell_measurement_theta_min      3.83
_cell_volume                     11323.5(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_sigmaI/netI    0.1261
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            126224
_diffrn_reflns_theta_full        67.35
_diffrn_reflns_theta_max         67.35
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  0.8613
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4312
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.405
_refine_diff_density_min         -2.311
_refine_diff_density_rms         0.295
_refine_ls_extinction_coef       0.00211(9)
_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   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2650
_refine_ls_number_reflns         126224
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.1213
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1781P)^2^+40.1923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3105
_refine_ls_wR_factor_ref         0.3412
_reflns_number_gt                28189
_reflns_number_total             38482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5ob02572a2.cif
_cod_data_source_block           Compound6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7154960--7154962.cif.
;
_cod_original_cell_volume        11323.7(16)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1   '
_cod_original_formula_sum        'C61.50 H59.50 Cl1.50 Cu N8'
_cod_database_code               7154961