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_7250232
_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            'C38 H42 I2 N6'
_chemical_formula_weight         836.57
_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   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-02-18 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                105.644(3)
_cell_angle_beta                 95.194(3)
_cell_angle_gamma                90.202(3)
_cell_formula_units_Z            2
_cell_length_a                   11.4420(9)
_cell_length_b                   11.5769(9)
_cell_length_c                   14.7255(12)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.40
_cell_volume                     1869.8(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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-III Photon-II detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56555
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.397
_diffrn_reflns_theta_min         2.188
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.092
_refine_diff_density_max         2.983
_refine_diff_density_min         -2.167
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         9351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0626
_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^)+(0.0817P)^2^+4.4107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6559
_reflns_number_total             9351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00242g2.cif
_cod_data_source_block           EIBHB-III
_cod_depositor_comments
;
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.
;
_cod_database_code               7250232
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.741
_shelx_estimated_absorpt_t_max   0.858
_shelx_res_checksum              83507