Water-driven modulation of multiresponsive properties in acylhydrazone-based crystals.
Manoharan, Deepak; Bhowmik, Aritra; Mishra, Manish Kumar; Ghosh, Soumyajit; Chemical communications (Cambridge, England) 61 (2025) 12139–12142; doi:10.1039/d5cc01375e

data_7134811
_publ_section_title
;
 Water-driven modulation of multiresponsive properties in
 acylhydrazone-based crystals.
;
_journal_issue                   65
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12139
_journal_page_last               12142
_journal_paper_doi               10.1039/d5cc01375e
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C24 H15 Br N2 O'
_chemical_formula_sum            'C24 H15 Br N2 O'
_chemical_formula_weight         427.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-10-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-10 deposited with the CCDC.	2025-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.8950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   24.7055(11)
_cell_length_b                   4.9654(2)
_cell_length_c                   25.0076(12)
_cell_measurement_reflns_used    7111
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      24.30
_cell_measurement_theta_min      2.83
_cell_volume                     2685.8(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0903
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39248
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.339
_diffrn_reflns_theta_max         24.339
_diffrn_reflns_theta_min         2.458
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.314
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1116 before and 0.0971 after correction.
The Ratio of minimum to maximum transmission is 0.8184.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 3185 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         8755
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0387
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                7549
_reflns_number_total             8755
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01375e8.cif
_cod_data_source_block           dm12_ww_a
_cod_depositor_comments
'Adding full bibliography for 7134810--7134812.cif.'
_cod_database_code               7134811
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C15(H15),
 C16(H16), C21(H21), C20(H20), C23(H23), C22(H22), C24(H24), C26(H26), C27(H27),
  C29(H29), C30(H30), C32(H32), C34(H34), C35(H35), C39(H39), C40(H40),
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C53(H53),
  C54(H54), C56(H56), C61(H61), C62(H62), C63(H63), C64(H64), C68(H68),
 C69(H69), C70(H70), C71(H71), C72(H72)
;
_shelx_res_checksum              77313
_shelx_hkl_checksum              80956
_olex2_submission_special_instructions 'No special instructions were received'