Synthesis, crystal structure and Hirshfeld surface analysis of a coordination compound of cadmium nitrate with 2-aminobenzoxazole
Razzoqova, Surayyo; Ruzimov, Yodgor; Toshov, Akobir; Torambetov, Batirbay; Ibragimov, Aziz; Ashurov, Jamshid; Kadirova, Shakhnoza; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025004049

data_2023492
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of a
 coordination compound of cadmium nitrate with 2-aminobenzoxazole
;
_journal_coeditor_code           WM5756
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025004049
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Cd (N O3)2 (C7 H6 N2 O)4]'
_chemical_formula_moiety         'C28 H24 Cd N10 O10'
_chemical_formula_sum            'C28 H24 Cd N10 O10'
_chemical_formula_weight         772.97
_chemical_name_systematic
;
Tetrakis(2-aminobenzoxazole-\k<i>N</i>^1^)bis(nitrato-\k<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
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.182(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9012(3)
_cell_length_b                   11.0897(2)
_cell_length_c                   18.9475(5)
_cell_measurement_reflns_used    4500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7520
_cell_measurement_theta_min      4.8930
_cell_volume                     3155.69(13)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009), MERCURY (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (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 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_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  0.0844
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12616
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.112
_diffrn_reflns_theta_min         4.943
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.949
_refine_ls_extinction_coef       0.00041(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0631P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                2324
_reflns_number_total             3014
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5756.cif
_cod_data_source_block           I
_cod_original_cell_volume        3155.70(13)
_cod_database_code               2023492
_shelx_hkl_checksum              12205
_shelx_res_checksum              86280