Synthesis, structure and Hirshfeld surface analysis of a coordination compound of cadmium acetate with 2-aminobenzoxazole
Razzoqova, Surayyo; Ibragimov, Aziz; Torambetov, Batirbay; Kadirova, Shakhnoza; Holczbauer, Tamas; Ashurov, Jamshid; Ibragimov, Bakhtiyar; Acta Crystallographica Section E Crystallographic Communications 79 (2023) 862–866; doi:10.1107/S2056989023007399

data_2022848
_publ_section_title
;
 Synthesis, structure and Hirshfeld surface analysis of a coordination
 compound of cadmium acetate with 2-aminobenzoxazole
;
_journal_coeditor_code           JY2035
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              862
_journal_page_last               866
_journal_paper_doi               10.1107/S2056989023007399
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Cd (C2 H3 O2)2 (C7 H6 N2 O1)2]'
_chemical_formula_moiety         'C18 H18 Cd N4 O6'
_chemical_formula_sum            'C18 H18 Cd N4 O6'
_chemical_formula_weight         498.76
_chemical_name_systematic
Bis(2-aminobenzoxazole-\k<i>N</i>^3^)bis(acetato-\k^2^<i>O</i>,<i>O</i>')cadmium(II)
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.5340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.0497(3)
_cell_length_b                   9.84280(10)
_cell_length_c                   16.7577(2)
_cell_measurement_reflns_used    6254
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8220
_cell_measurement_theta_min      3.5270
_cell_volume                     4118.83(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy diffractometer with a HyPix3000 detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11316
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.215
_diffrn_reflns_theta_min         3.540
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.866
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.591
_refine_ls_extinction_coef       0.000082(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.4924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                3434
_reflns_number_total             3971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2035sup1.cif
_cod_data_source_block           I
_cod_database_code               2022848
_shelx_estimated_absorpt_t_min   0.314
_shelx_estimated_absorpt_t_max   0.416
_shelx_hkl_checksum              35027
_shelx_res_checksum              20034
_cod_database_fobs_code 2022848