Solvent influence on the crystal structures of new cadmium tri-tert-butoxysilanethiolate complexes with 1,4-bis(3-aminopropyl)piperazine: luminescence and antifungal activity.
Kowalkowska-Zedler, Daria; Bruździak, Piotr; Hnatejko, Zbigniew; Łyszczek, Renata; Brillowska-Dąbrowska, Anna; Ponikiewski, Łukasz; Cieśla, Bartosz; Pladzyk, Agnieszka; Acta crystallographica. Section C, Structural chemistry  (2023) –; doi:10.1107/S2053229623005442

data_2312146
_publ_section_title
;
 Solvent influence on the crystal structures of new cadmium
 tri-tert-butoxysilanethiolate complexes with
 1,4-bis(3-aminopropyl)piperazine: luminescence and antifungal activity.
;
_journal_coeditor_code           DV3023
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229623005442
_journal_year                    2023
_chemical_formula_iupac          '[Cd2 (C12 H27 O3 S Si)4 (C10 H24 N4)]'
_chemical_formula_moiety         'C58 H132 Cd2 N4 O12 S4 Si4'
_chemical_formula_sum            'C58 H132 Cd2 N4 O12 S4 Si4'
_chemical_formula_weight         1543.07
_chemical_name_systematic
\m-1,4-Bis(3-aminopropyl)piperazine-\k^4^<i>N</i>^1^,<i>N</i>^1'^:<i>N</i>^4^,<i>N</i>^4'^-bis[bis(tri-<i>tert</i>-butoxysilanethiolato-\k<i>S</i>)cadmium(II)]
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.4660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6433(2)
_cell_length_b                   29.0546(4)
_cell_length_c                   14.5665(2)
_cell_measurement_reflns_used    67652
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.23
_cell_volume                     4079.94(12)
_computing_cell_refinement
;
Recipe in X-AREA (Stoe & Cie, 2016)
;
_computing_data_collection
;
WinXpose in X-AREA (Stoe & Cie, 2016)
;
_computing_data_reduction
;
Integrate and X-Red32 in X-AREA (Stoe & Cie, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012) and
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39464
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.226
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[LANA (Koziskova <i>et al.</i>,  2016) in X-AREA (Stoe & Cie,
2016)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.136
_refine_diff_density_max         1.524
_refine_diff_density_min         -0.705
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+6.3741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                7133
_reflns_number_total             8337
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dv3023sup1.cif
_cod_data_source_block           dkz1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2312146
_shelx_hkl_checksum              24033
_shelx_res_checksum              95569
_cod_database_fobs_code 2312146