Synthesis, crystal structure and Hirshfeld surface analysis of a cadmium complex of naphthalene-1,5-disulfonate and o-phenylenediamine
Suyunov, Jabbor; Torambetov, Batirbay; Turaev, Khayit; Kadirova, Shakhnoza; Alimnazarov, Bekmurod; Ashurov, Jamshid; Acta Crystallographica Section E Crystallographic Communications 79 (2023) 1190–1193; doi:10.1107/S2056989023010125

data_2022957
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of a cadmium
 complex of naphthalene-1,5-disulfonate and o-phenylenediamine
;
_journal_coeditor_code           DJ2067
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1190
_journal_page_last               1193
_journal_paper_doi               10.1107/S2056989023010125
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Cd (C6 H8 N2)4] (C10 H6 O6 S2)'
_chemical_formula_moiety         'C24 H32 Cd N8 2+, C10 H6 O6 S2 2-'
_chemical_formula_sum            'C34 H38 Cd N8 O6 S2'
_chemical_formula_weight         831.24
_chemical_name_systematic
'Bis(benzene-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')bis(benzene-1,2-diamine-\k<i>N</i>)cadmium(II) naphthalene-1,5-disulfonate'
_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
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.8580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.5743(2)
_cell_length_b                   7.72860(10)
_cell_length_c                   19.7260(2)
_cell_measurement_reflns_used    13387
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2930
_cell_measurement_theta_min      3.8510
_cell_volume                     3489.39(7)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.89a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.89a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.89a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</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 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0298
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16542
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.426
_diffrn_reflns_theta_min         3.863
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.618
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.506
_refine_ls_extinction_coef       0.00060(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0225
_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^)+(0.0374P)^2^+1.6331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0605
_reflns_number_gt                3298
_reflns_number_total             3390
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2067sup1.cif
_cod_data_source_block           I
_cod_database_code               2022957
_shelx_estimated_absorpt_t_min   0.241
_shelx_estimated_absorpt_t_max   0.351
_shelx_hkl_checksum              12227
_shelx_res_checksum              97830
_cod_database_fobs_code 2022957