Three pairs of luminescent coordination polymers based on CoII and CdII clusters for the detection of antibiotics, pesticides and chiral nitro aromatic compounds
Zhang, Li-Qing; Wang, Xiu-Wen; Gu, Lei; Yu, Ying-Hui; Gao, Jin-Sheng; RSC Advances 10 (2020) 9476–9485; doi:10.1039/D0RA00329H

data_7240044
_publ_section_title
;
 Three pairs of luminescent coordination polymers based on CoII and CdII
 clusters for the detection of antibiotics, pesticides and chiral nitro
 aromatic compounds
;
_journal_issue                   16
_journal_name_full               'RSC Advances'
_journal_page_first              9476
_journal_page_last               9485
_journal_paper_doi               10.1039/D0RA00329H
_journal_volume                  10
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C50 H40 Cd2 N4 O16'
_chemical_formula_weight         1177.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-11-14 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.852(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0826(9)
_cell_length_b                   22.830(2)
_cell_length_c                   11.2518(9)
_cell_measurement_reflns_used    11480
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.73
_cell_volume                     2534.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24662
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.455
_diffrn_reflns_theta_min         2.729
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.8984
_exptl_absorpt_correction_T_min  0.8316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       schistose
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.870
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 3065 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         11480
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0599
_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^)+(0.0950P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1708
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                8422
_reflns_number_total             11480
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra00329h2.cif
_cod_data_source_block           Z542
_cod_depositor_comments
'Adding full bibliography for 7240042--7240047.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7240044
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.832
_shelx_estimated_absorpt_t_max   0.898
_shelx_res_checksum              9311