Helical mesoscopic crystals based on an achiral charge-transfer complex with controllable untwisting/breaking.
Yang, Canglei; Luo, Lixing; Chen, Jinqiu; Yang, Bo; Wang, Wei; Wang, Hebin; Long, Guankui; Liu, Guangfeng; Zhang, Jing; Huang, Wei; Chemical communications (Cambridge, England) 57 (2021) 10031–10034; doi:10.1039/d1cc03767f

data_7129051
_publ_section_title
;
 Helical mesoscopic crystals based on an achiral charge-transfer complex
 with controllable untwisting/breaking.
;
_journal_issue                   78
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10031
_journal_page_last               10034
_journal_paper_doi               10.1039/d1cc03767f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C16 H4 N4 S2, C16 H10'
_chemical_formula_sum            'C32 H12 N4 S2'
_chemical_formula_weight         516.58
_chemical_melting_point          300
_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
_audit_creation_date             2021-08-10
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6225)
;
_audit_update_record
;
2021-08-16 deposited with the CCDC.	2021-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                67.642(13)
_cell_angle_beta                 86.816(15)
_cell_angle_gamma                74.351(14)
_cell_formula_units_Z            1
_cell_length_a                   7.551(5)
_cell_length_b                   9.095(6)
_cell_length_c                   9.799(7)
_cell_measurement_reflns_used    1720
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.51
_cell_volume                     598.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      292.11
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.1249
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3174
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.250
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2034
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0823
_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^)+(0.1219P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2149
_refine_ls_wR_factor_ref         0.2339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1172
_reflns_number_total             2034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03767f4.cif
_cod_data_source_block           20191211zjycl_0m_a
_cod_database_code               7129051
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.958
_shelx_estimated_absorpt_t_min   0.953
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(C15A)=Sof(H15A)=Sof(S1B)=Sof(H7B)=1-FVAR(1)
 Sof(S1A)=Sof(C15B)=Sof(H15B)=Sof(H7A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C15A(H15A), C15B(H15B), C7(H7A), C7(H7B), C00I(H00I), C8(H8), C11(H11),
 C12(H12), C14(H14)
;
_shelx_res_checksum              80183
_olex2_submission_special_instructions 'No special instructions were received'