Synthesis, crystal structure and biological properties of Cd and Zn coordination polymers based on a flexible tripodal ligand
Wang, Xia; Ling, Ning; Li, Hanbing; Xiao, Xiaohe; Zhang, Yawen; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619008714

data_2021690
_publ_section_title
;
 Synthesis, crystal structure and biological properties of Cd and Zn
 coordination polymers based on a flexible tripodal ligand
;
_journal_coeditor_code           FN3312
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619008714
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cd3 (S C N)6 (C18 H21 N9)4], 3.5H2 O'
_chemical_formula_moiety         'C78 H84 Cd3 N42 S8, 3.5(H2 O)'
_chemical_formula_sum            'C78 H91 Cd3 N42 O3.5 S6'
_chemical_formula_weight         2202.48
_chemical_name_systematic
'Poly[[hexathiocyanatotetrakis{\m~3~-2,4,6-trimethyl-1,3,5-tris[(triazol-1-yl)methyl]benzene}tricadmium(II)] 3.5-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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.4848(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.1578(3)
_cell_length_b                   16.1342(3)
_cell_length_c                   24.0155(4)
_cell_measurement_reflns_used    7118
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8880
_cell_measurement_theta_min      3.6730
_cell_volume                     9360.1(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19725
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         3.659
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.253
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       prism
_exptl_crystal_F_000             4484
_exptl_crystal_size_max          0.3384
_exptl_crystal_size_mid          0.1933
_exptl_crystal_size_min          0.1611
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         8329
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0626P)^2^+7.2542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                6979
_reflns_number_total             8329
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3312sup1.cif
_cod_data_source_block           polymer1
_cod_original_cell_volume        9360.1(2)
_cod_original_formula_sum        'C78 H91 Cd3 N42 O3.50 S6'
_cod_database_code               2021690
_shelx_hkl_checksum              5692
_shelx_res_checksum              7156
_cod_database_fobs_code 2021690