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_7119627
_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(C30 H19 N3), 0.667(C3 Cl7), 2(C0.50 Cl)'
_chemical_formula_sum            'C31.5 H19 Cl3.33 N3'
_chemical_formula_weight         557.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 90.319(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.647(3)
_cell_length_b                   9.151(2)
_cell_length_c                   25.792(7)
_cell_measurement_reflns_used    1345
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      25.3
_cell_volume                     2512.9(11)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0628
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31006
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.989
_diffrn_reflns_theta_max         66.989
_diffrn_reflns_theta_min         6.600
_exptl_absorpt_coefficient_mu    3.846
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1143
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         4463
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1776P)^2^+2.6745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2440
_refine_ls_wR_factor_ref         0.2804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2845
_reflns_number_total             4463
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc00329c2.cif
_cod_data_source_block           160409ch
_cod_depositor_comments
'Adding full bibliography for 7119625--7119627.cif.'
_cod_original_formula_sum        'C31.50 H19 Cl3.33 N3'
_cod_database_code               7119627
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.655
_shelx_estimated_absorpt_t_max   0.893
_shelx_res_checksum              95826
_shelx_hkl_checksum              24811