Two new luminescent Cd(ii)-based coordination polymers by regulating the asymmetrical tetracarboxylate and auxiliary ligands displaying high sensitivity for Fe3+ and CrO42−
Wu, Yu; Zhong, Yuyu; Kang, Weiyi; Liu, Yiwei; Yang, Tingting; Zhou, Mi; Zhou, Luyi; CrystEngComm 23 (2021) 3460–3466; doi:10.1039/D1CE00310K

data_7242568
_publ_section_title
;
 Two new luminescent Cd(ii)-based coordination polymers by regulating the
 asymmetrical tetracarboxylate and auxiliary ligands displaying high
 sensitivity for Fe3+ and CrO42&#x2212;
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3460
_journal_page_last               3466
_journal_paper_doi               10.1039/D1CE00310K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C16 H14 Cd2 O12'
_chemical_formula_sum            'C16 H14 Cd2 O12'
_chemical_formula_weight         623.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-10-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-11 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.090(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.60650(10)
_cell_length_b                   13.9939(3)
_cell_length_c                   20.8616(4)
_cell_measurement_reflns_used    7239
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1110
_cell_measurement_theta_min      3.7740
_cell_volume                     2220.20(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -75.00 -32.00   1.00    5.00    --    0.00 178.00-180.00   43
  2  \w    -76.00 -32.00   1.00    5.00    --    0.00 178.00-150.00   44
  3  \w    -67.00 -42.00   1.00    5.00    --    0.00 178.00  60.00   25
  4  \w    -67.00 -32.00   1.00    5.00    --    0.00 178.00 -60.00   35
  5  \w      0.00  42.00   1.00    5.00    --    0.00 -99.00  90.00   42
  6  \w    -11.00  97.00   1.00   15.00    --   54.63 -19.00   0.00  108
  7  \w     -1.00  65.00   1.00   15.00    --   54.63 -99.00 -90.00   66
  8  \w     33.00  71.00   1.00   15.00    --   54.63 -57.00 -60.00   38
  9  \w      8.00  75.00   1.00   15.00    --   54.63 -57.00 120.00   67
 10  \w     81.00 123.00   1.00   15.00    --   54.63  57.00-180.00   42
 11  \w     39.00 103.00   1.00   15.00    --   54.63-125.00 120.00   64
 12  \w     36.00 108.00   1.00   15.00    --   54.63  57.00 -30.00   72
 13  \w     85.00 112.00   1.00   15.00    --  109.26-111.00   0.00   27
 14  \w    103.00 172.00   1.00   15.00    --  109.26  50.00 -90.00   69
 15  \w     72.00 122.00   1.00   15.00    --  109.26 -37.00  60.00   50
 16  \w     84.00 113.00   1.00   15.00    --  109.26-111.00-120.00   29
 17  \w    100.00 149.00   1.00   15.00    --  109.26 111.00-150.00   49
 18  \w     44.00  74.00   1.00   15.00    --  109.26-138.00 158.00   30
 19  \w     40.00  87.00   1.00   15.00    --  109.26-111.00  90.00   47
 20  \w     40.00 133.00   1.00   15.00    --  109.26 -77.00 120.00   93
 21  \w     48.00  78.00   1.00   15.00    --  109.26-111.00 -60.00   30
 22  \w     86.00 127.00   1.00   15.00    --  109.26-138.00 158.00   41
 23  \w    108.00 172.00   1.00   15.00    --  109.26  25.00  30.00   64
 24  \w     43.00 131.00   1.00   15.00    --  109.26 -37.00 150.00   88
 25  \w     97.00 122.00   1.00   15.00    --  109.26  63.00-180.00   25
 26  \w    149.00 174.00   1.00   15.00    --  109.26  63.00-180.00   25
 27  \w     49.00 111.00   1.00   15.00    --  109.26 -37.00 -90.00   62
 28  \w     48.00 137.00   1.00   15.00    --  109.26 -77.00 -90.00   89
 29  \w     84.00 160.00   1.00   15.00    --  109.26  37.00 -30.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0122247000
_diffrn_orient_matrix_UB_12      0.0163159000
_diffrn_orient_matrix_UB_13      -0.0728277000
_diffrn_orient_matrix_UB_21      -0.1009459000
_diffrn_orient_matrix_UB_22      -0.0938026000
_diffrn_orient_matrix_UB_23      -0.0124232000
_diffrn_orient_matrix_UB_31      -0.1751609000
_diffrn_orient_matrix_UB_32      0.0552366000
_diffrn_orient_matrix_UB_33      0.0004795000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14364
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.281
_diffrn_reflns_theta_min         3.804
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
TITL exp_11525_a.res in P2(1)/c
CELL    7.6065   13.9939   20.8616     90.00     91.09     90.00
SPGR P21/c
C101 0.998 0.117 0.360 !       3.06 eA-3
C102 0.567 0.104 0.362 !       2.82 eA-3
C103 0.495 0.976 0.451 !       2.22 eA-3
C104 0.627 0.606 0.138 !       1.93 eA-3
C105 0.184 0.551 0.035 !       1.56 eA-3
C106 0.783 0.634 0.124 !       1.41 eA-3
C107 0.093 0.541 0.026 !       1.40 eA-3
C108 0.101 0.049 0.434 !       1.15 eA-3
Q109 1.003 0.953 0.220 !       1.09 eA-3
Q110 0.930 0.408 0.329 !       1.06 eA-3
C111 0.467 0.415-0.003 !       0.91 eA-3
C112 0.815 0.510 0.052 !       0.90 eA-3
C113 0.500 1.000 0.500 !       0.87 eA-3
C114 0.697 0.093 0.386 !       0.86 eA-3
C115 0.235 0.064 0.404 !       0.85 eA-3
C116 0.213 0.626 0.072 !       0.84 eA-3
C117 0.234 0.042 0.424 !       0.81 eA-3
Q118 0.147 0.564 0.314 !       0.75 eA-3
C119 1.000 1.000 0.500 !       0.73 eA-3
Q120 0.408 0.263 0.270 !       0.72 eA-3
C121 0.758 0.470 0.033 !       0.71 eA-3
C122 0.620 0.046 0.377 !       0.69 eA-3
Q123 0.675 0.799 0.284 !       0.69 eA-3
Q124 0.352 0.906 0.015 !       0.68 eA-3
Q125 0.074 0.999 0.198 !       0.68 eA-3
C126 0.533 0.026 0.483 !       0.66 eA-3
Q127 0.083 0.449 0.345 !       0.65 eA-3
Q128 0.547 0.808 0.286 !       0.61 eA-3
Q129 0.309 0.056 0.062 !       0.61 eA-3
C130 0.412 0.101 0.421 !       0.60 eA-3
Q131 0.839 0.531 0.403 !       0.60 eA-3
Q132 1.016 0.251 0.032 !       0.60 eA-3
Q133 0.244 0.442 0.346 !       0.59 eA-3
Q134 0.404 0.346 0.201 !       0.59 eA-3
Q135 0.342 0.372 0.266 !       0.57 eA-3
Q136 0.497 0.203 0.378 !       0.56 eA-3
Q137 0.222 0.360 0.000 !       0.56 eA-3
Q138 0.870 0.311 0.124 !       0.56 eA-3
Q139 0.444 0.514 0.285 !       0.54 eA-3
Q140 0.065 0.591 0.204 !       0.54 eA-3
Q141 0.597 0.745 0.191 !       0.53 eA-3
Q142 0.988 0.535 0.390 !       0.53 eA-3
Q143 0.316 0.779 0.309 !       0.53 eA-3
Q144 0.130 0.620 0.265 !       0.53 eA-3
Q145 0.983 0.809 0.392 !       0.53 eA-3
Q146 0.023 0.501 0.341 !       0.52 eA-3
Q147 0.216 0.012 0.190 !       0.52 eA-3
Q148 0.279 0.797 0.355 !       0.52 eA-3
Q149 0.029 0.660 0.346 !       0.51 eA-3
Q150 0.934 0.578 0.207 !       0.51 eA-3
Q151 0.876 0.658 0.249 !       0.50 eA-3
C152 0.312 0.653 0.107 !       0.50 eA-3
;
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0417P)^2^+1.2633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3730
_reflns_number_total             4259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00310k2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7242567--7242568.cif.'
_cod_database_code               7242568
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.143
_shelx_estimated_absorpt_t_min   0.143
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B), O12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C12(H12), C13(H13), C14(H14)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.569
_oxdiff_exptl_absorpt_empirical_full_min 0.480