Rich-Colour Mechanochromism of a Cyanostilbene Derivative with Chiral Self-Assembly
Zhang, Yujian; Wen, Li; Sun, Jingwei; Li, Chengjian; Zhu, chenfei; Zhang, Xi; Wang, Zhenbo; Lv, Chunyan; Song, Qingbao; New Journal of Chemistry 45 (2021) 11530–11535; doi:10.1039/D1NJ01528A

data_7060717
_publ_section_title
;
 Rich-Colour Mechanochromism of a Cyanostilbene Derivative with Chiral
 Self-Assembly
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11530
_journal_page_last               11535
_journal_paper_doi               10.1039/D1NJ01528A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C44 H55 N3 O2'
_chemical_formula_weight         657.91
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
;
2018-08-27 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                86.468(3)
_cell_angle_beta                 80.778(3)
_cell_angle_gamma                66.090(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3185(4)
_cell_length_b                   11.3873(4)
_cell_length_c                   20.1187(7)
_cell_measurement_reflns_used    1243
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      65.2
_cell_measurement_theta_min      1.9
_cell_volume                     1926.40(14)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15968
_diffrn_reflns_theta_full        62.47
_diffrn_reflns_theta_max         62.47
_diffrn_reflns_theta_min         4.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.9012
_exptl_absorpt_correction_T_min  0.8568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         5819
_refine_ls_number_restraints     453
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.7000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.1927
_reflns_number_gt                5529
_reflns_number_total             5819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1nj01528a2.cif
_cod_data_source_block           www
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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 
;
_cod_original_cell_volume        1926.40(12)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7060717