Design of mechanically flexible photoresponsive cyanostilbene molecular crystals
Parthasarathy, Thiyagaraj; Bhattacharya, Biswajit; Emmerling, Franziska; Ghosh, Soumyajit; CrystEngComm 26 (2024) 4634–4642; doi:10.1039/D4CE00571F

data_7249101
_publ_section_title
;
 Design of mechanically flexible photoresponsive cyanostilbene molecular
 crystals
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              4634
_journal_page_last               4642
_journal_paper_doi               10.1039/D4CE00571F
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C16 H11 Br2 N O'
_chemical_formula_sum            'C16 H11 Br2 N O'
_chemical_formula_weight         393.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-20
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-03-11 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.921(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.2798(12)
_cell_length_b                   6.8134(3)
_cell_length_c                   14.1349(6)
_cell_measurement_reflns_used    400
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.69
_cell_volume                     2909.3(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28451
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.697
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.566
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.544
_exptl_crystal_size_mid          0.308
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.369
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6463
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+17.5940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                6005
_reflns_number_total             6463
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00571f5.cif
_cod_data_source_block           bb242_1
_cod_depositor_comments          'Adding full bibliography for 7249101.cif.'
_cod_database_code               7249101
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.94(2)
 0.06(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C13(H13), C12(H12), C3(H3), C21(H21), C18(H18), C16(H16), C24(H24),
 C29(H29), C6(H6), C15(H15), C8(H8), C32(H32), C19(H19), C5(H5), C31(H31)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C23(H23A,H23B,H23C)
;
_shelx_res_checksum              54932
_shelx_hkl_checksum              37911
_olex2_submission_special_instructions 'No special instructions were received'