Selective high capacity adsorption of Congo red, luminescence and antibacterial assessment of two new cadmium(II) coordination polymers
Beheshti, Azizolla; Nozarian, Kimia; Ghamari, Narges; Mayer, Peter; Motamedi, Hossein; Journal of Solid State Chemistry 258 (2018) 618–627; doi:10.1016/j.jssc.2017.11.035

data_1561280
_publ_section_title
;
 Selective high capacity adsorption of Congo red, luminescence and
 antibacterial assessment of two new cadmium(II) coordination polymers
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              618
_journal_page_last               627
_journal_paper_doi               10.1016/j.jssc.2017.11.035
_journal_volume                  258
_journal_year                    2018
_chemical_formula_moiety         '2(C12 H18 Cd I2 N4 S2), C3 H7 N O, H2 O'
_chemical_formula_sum            'C27 H45 Cd2 I4 N9 O2 S4'
_chemical_formula_weight         1388.36
_chemical_name_common            AB21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_author_name               'P. Mayer'
_audit_block_code                Cd_I2_C6H9N2S_DMF_H2O_tv178_behesti
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                91.9071(11)
_cell_angle_beta                 102.7512(12)
_cell_angle_gamma                94.9222(11)
_cell_formula_units_Z            2
_cell_length_a                   11.8833(4)
_cell_length_b                   13.1374(5)
_cell_length_c                   14.5214(5)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3939
_cell_measurement_theta_min      2.8275
_cell_volume                     2199.77(14)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_refinement
;
Sheldrick, G. M. (2008).
<i>Acta Cryst.</i> A<b>64</b>, 112--122.
;
_computing_structure_solution
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33100
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         3.022
_diffrn_source                   'rotating anode (TXS)'
_diffrn_source_current           50
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.999
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.201
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         8992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0141P)^2^+8.5996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0648
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7430
_reflns_number_total             8992
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-258-618.cif
_cod_data_source_block           tv178
_cod_database_code               1561280
_shelxl_version_number           2014-3
_shelx_res_checksum              44615
_shelx_hkl_checksum              7884