Polymorphism in novel symmetric and asymmetric bis-hydrazone derivatives
Chuskit, Stanzin; Kumar, Sunil; Das, Dinabandhu; CrystEngComm 27 (2025) 3247–3256; doi:10.1039/D5CE00242G

data_7250235
_publ_section_title
;
 Polymorphism in novel symmetric and asymmetric bis-hydrazone derivatives
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3247
_journal_page_last               3256
_journal_paper_doi               10.1039/D5CE00242G
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C32 H26 N4'
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-02-18 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_a                   7.7573(5)
_cell_length_b                   17.2615(9)
_cell_length_c                   19.0749(10)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.44
_cell_volume                     2554.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
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_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.345
_diffrn_reflns_theta_min         2.135
_diffrn_source                   microfocus
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_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6785
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
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_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.105
_refine_diff_density_min         -0.112
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details
;
 Flack x determined using 1711 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(9)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         6356
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0379P)^2^+0.2741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0990
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4955
_reflns_number_total             6356
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00242g2.cif
_cod_data_source_block           CBHBz-II
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7250229--7250245.cif.
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_cod_database_code               7250235
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              46324