Crystal structure, Hirshfeld surface analysis and DFT study of (5<i>E</i>,5'<i>E</i>,6<i>Z</i>,6'<i>Z</i>)-6,6'-[ethane-1,2-diyl-bis(aza-nylyl-idene)]bis-{5-[2-(4-fluoro-phen-yl)hydra-zono]-3,3-di-methyl-cyclo-hexa-none} 2.5-hydrate.
Kurbanova, Malahat Musrat; Faizi, Md Serajul Haque; Cinar, Emine Berrin; Jamal, Asif; Çemberci, Mustafa; Sadigova, Arzu; Askerov, Rizvan; Dege, Necmi; Nabi, Tahera; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 297–301; doi:10.1107/S2056989023001895

data_2244222
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and DFT study of
 (5<i>E</i>,5'<i>E</i>,6<i>Z</i>,6'<i>Z</i>)-6,6'-[ethane-1,2-diyl-bis(aza-nylyl-idene)]bis-{5-[2-(4-fluoro-phen-yl)hydra-zono]-3,3-di-methyl-cyclo-hexa-none}
 2.5-hydrate.
;
_journal_coeditor_code           ZV2022
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              297
_journal_page_last               301
_journal_paper_doi               10.1107/S2056989023001895
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C30 H34 F2 N6 O2, 2.5H2 O'
_chemical_formula_moiety         'C30 H34 F2 N6 O2, 2.5(H2 O)'
_chemical_formula_sum            'C30 H39 F2 N6 O4.5'
_chemical_formula_weight         593.67
_chemical_name_systematic
'(5<i>E</i>,5'<i>E</i>,6<i>Z</i>,6'<i>Z</i>)-6,6'-[Ethane-1,2-diylbis(azanylylidene)]bis{5-[2-(4-fluorophenyl)hydrazono]-3,3-dimethylcyclohexanone} 2.5-hydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 112.2970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   22.7715(19)
_cell_length_b                   17.2794(15)
_cell_length_c                   25.640(3)
_cell_measurement_reflns_used    2620
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.80
_cell_measurement_theta_min      2.51
_cell_volume                     9334.4(16)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2013/1</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37069
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.921
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       prism
_exptl_crystal_F_000             3780
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         8249
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0988P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                4099
_reflns_number_total             8249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zv2022sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2244222.cif.'
_cod_original_cell_volume        9334.2(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2244222
_cod_database_fobs_code          2244222
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              40309
_shelx_res_checksum              29373