Saddle-shaped aza-nanographene with multiple odd-membered rings
Krzeszewski, Maciej; Dobrzycki, Łukasz; Sobolewski, Andrzej L.; Cyrański, Michał K.; Gryko, Daniel T.; Chemical Science 14 (2023) 2353–2360; doi:10.1039/D2SC05858H

data_1568215
_publ_section_title
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 Saddle-shaped aza-nanographene with multiple odd-membered rings
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              2353
_journal_page_last               2360
_journal_paper_doi               10.1039/D2SC05858H
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C78 H80 Cl2 N2 O'
_chemical_formula_weight         1132.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_update_record
;
2022-09-30 deposited with the CCDC.	2023-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                98.522(4)
_cell_angle_beta                 110.283(4)
_cell_angle_gamma                111.654(4)
_cell_formula_units_Z            2
_cell_length_a                   13.3693(8)
_cell_length_b                   16.4830(10)
_cell_length_c                   16.9960(11)
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    130.0(5)
_cell_measurement_theta_max      59.0366
_cell_measurement_theta_min      2.9223
_cell_volume                     3097.1(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    ' '
_computing_publication_material  'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130.0(5)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\o and \f scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            55710
_diffrn_reflns_theta_full        59.18
_diffrn_reflns_theta_max         59.18
_diffrn_reflns_theta_min         2.92
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1208
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/methanol mixture'
_exptl_crystal_size_max          0.598
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         8945
_refine_ls_number_restraints     218
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+2.9168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                7401
_reflns_number_total             8945
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc05858h2.cif
_cod_data_source_block           6
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568215.cif.
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_cod_original_cell_volume        3097.1(3)
_cod_database_code               1568215
_shelx_res_checksum              60874
_shelx_hkl_checksum              66368