Three water-stable luminescent two-dimensional CdII-based coordination polymers as sensors for highly sensitive and selective detection of Cr2O72- and CrO42‒ anions
Shi, Yong-Sheng; Xiao, Qing-Qing; Fu, Lianshe; Cui, Guang Hua; CrystEngComm  (2020) –; doi:10.1039/D0CE00594K

data_7240706
_publ_section_title
;
 Three water-stable luminescent two-dimensional CdII-based coordination
 polymers as sensors for highly sensitive and selective detection of
 Cr2O72- and CrO42-- anions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00594K
_journal_year                    2020
_chemical_formula_sum            'C29 H27 Cd N5 O6'
_chemical_formula_weight         653.95
_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_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-05 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                100.906(6)
_cell_angle_beta                 100.575(6)
_cell_angle_gamma                91.284(6)
_cell_formula_units_Z            2
_cell_length_a                   10.578(4)
_cell_length_b                   10.841(5)
_cell_length_c                   11.676(5)
_cell_measurement_reflns_used    3641
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.26
_cell_measurement_theta_min      3.23
_cell_volume                     1290.2(9)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine--focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.1267
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7834
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         1.810
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.9362
_exptl_absorpt_correction_T_min  0.8612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.680
_refine_diff_density_min         -2.480
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0751
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.2042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3815
_reflns_number_total             5671
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00594k2.cif
_cod_data_source_block           5
_cod_database_code               7240706
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              43931