Exploring the "fold-in" strategy toward the construction of a highly-strained triazasumanene skeleton.
Chen, Fengkun; Tanaka, Takayuki; Osuka, Atsuhiro; Chemical communications (Cambridge, England) 53 (2017) 2705–2708; doi:10.1039/c7cc00329c

data_7119625
_publ_section_title
;
 Exploring the &quot;fold-in&quot; strategy toward the construction of a
 highly-strained triazasumanene skeleton.
;
_journal_issue                   18
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2705
_journal_page_last               2708
_journal_paper_doi               10.1039/c7cc00329c
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         '2(C33 H21 Br6 N3), C2.50 Cl5, 0.5(C Cl2)'
_chemical_formula_sum            'C69 H42 Br12 Cl6 N6'
_chemical_formula_weight         2126.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-12 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                115.619(7)
_cell_angle_beta                 108.577(8)
_cell_angle_gamma                91.4359(8)
_cell_formula_units_Z            2
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_cell_length_b                   15.977(4)
_cell_length_c                   17.680(6)
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_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.3
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_cell_volume                     3510.4(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        62.999
_diffrn_reflns_theta_max         62.999
_diffrn_reflns_theta_min         6.588
_exptl_absorpt_coefficient_mu    10.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_description       prism
_exptl_crystal_F_000             2004
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
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_exptl_transmission_factor_max   0.654
_exptl_transmission_factor_min   0.365
_refine_diff_density_max         3.313
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     133
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_refine_ls_R_factor_gt           0.0491
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+17.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1447
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10240
_reflns_number_total             10888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc00329c2.cif
_cod_data_source_block           151014ch
_cod_depositor_comments
'Adding full bibliography for 7119625--7119627.cif.'
_cod_database_code               7119625
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.299
_shelx_estimated_absorpt_t_max   0.676
_shelx_res_checksum              95852
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