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_7240707
_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            'C30 H32.7 Cd N4 O5.35'
_chemical_formula_weight         647.30
_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                111.687(3)
_cell_angle_beta                 92.716(3)
_cell_angle_gamma                95.370(3)
_cell_formula_units_Z            2
_cell_length_a                   10.349(2)
_cell_length_b                   11.096(2)
_cell_length_c                   13.621(3)
_cell_measurement_reflns_used    3621
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.16
_cell_measurement_theta_min      3.23
_cell_volume                     1441.3(5)
_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 0.981
_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  0.0204
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8808
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         1.615
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.9231
_exptl_absorpt_correction_T_min  0.8812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       block
_exptl_crystal_F_000             663
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+0.1253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5075
_reflns_number_total             6355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00594k2.cif
_cod_data_source_block           4
_cod_original_formula_sum        'C30 H32.70 Cd N4 O5.35'
_cod_database_code               7240707
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              87583
_shelx_fab_checksum              46825