A mechanistic insight into the rapid and selective removal of Congo Red by an amide functionalised Zn(ii) coordination polymer.
Paul, Anup; Das, Kabita; Karmakar, Anirban; Guedes da Silva, M Fátima C; Pombeiro, Armando J. L.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 12970–12984; doi:10.1039/d0dt02172e

data_7705266
_publ_section_title
;
 A mechanistic insight into the rapid and selective removal of Congo Red
 by an amide functionalised Zn(ii) coordination polymer.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12970
_journal_page_last               12984
_journal_paper_doi               10.1039/d0dt02172e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C26 H22 Cd N4 O8'
_chemical_formula_weight         630.87
_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   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-06-18 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                105.022(2)
_cell_angle_beta                 95.322(3)
_cell_angle_gamma                116.297(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7745(5)
_cell_length_b                   8.7385(6)
_cell_length_c                   10.6928(7)
_cell_measurement_reflns_used    5840
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.76
_cell_volume                     610.66(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury CSD 3.5.1, 2008'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0106
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6142
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.384
_diffrn_reflns_theta_min         2.761
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       Block
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0166
_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^)+(0.0226P)^2^+0.3131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2187
_reflns_number_total             2200
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02172e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7705264--7705266.cif.'
_cod_database_code               7705266
_shelx_estimated_absorpt_t_min   0.776
_shelx_estimated_absorpt_t_max   0.839
_shelxl_version_number           2014/6
_shelx_res_checksum              1465