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_7242567
_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         'C26 H14 Cd2 N2 O8'
_chemical_formula_sum            'C26 H14 Cd2 N2 O8'
_chemical_formula_weight         707.19
_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_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                74.652(6)
_cell_angle_beta                 66.351(8)
_cell_angle_gamma                79.654(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1590(8)
_cell_length_b                   11.0042(6)
_cell_length_c                   11.2516(10)
_cell_measurement_reflns_used    3965
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.0160
_cell_measurement_theta_min      4.1690
_cell_volume                     1107.27(16)
_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 0.997
_diffrn_measured_fraction_theta_max 0.973
_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     20.00  51.00   1.00    1.00    --    0.00  57.00 120.00   31
  2  \w    -61.00 -33.00   1.00    1.00    --    0.00 178.00   0.00   28
  3  \w    -71.00 -35.00   1.00    1.00    --    0.00 178.00-180.00   36
  4  \w     -3.00  22.00   1.00    1.00    --    0.00 -99.00 150.00   25
  5  \w    -21.00   6.00   1.00    1.00    --    0.00  57.00 120.00   27
  6  \w    -14.00  75.00   1.00    1.00    --   54.63 -57.00 120.00   89
  7  \w     20.00 109.00   1.00    1.00    --   54.63-125.00  60.00   89
  8  \w     53.00 127.00   1.00    1.00    --   54.63  37.00   0.00   74
  9  \w     33.00 122.00   1.00    1.00    --   54.63  57.00 -90.00   89
 10  \w     30.00  55.00   1.00    1.00    --   54.63 -77.00 -90.00   25
 11  \w     -1.00  71.00   1.00    1.00    --   54.63 -37.00   0.00   72
 12  \w     67.00  92.00   1.00    1.00    --   54.63  57.00-150.00   25
 13  \w     88.00 113.00   1.00    1.00    --  109.26-111.00 -90.00   25
 14  \w     93.00 131.00   1.00    1.00    --  109.26 -63.00   0.00   38
 15  \w     41.00  67.00   1.00    1.00    --  109.26-111.00 -90.00   26
 16  \w     58.00 143.00   1.00    1.00    --  109.26 -91.00  60.00   85
 17  \w     63.00 135.00   1.00    1.00    --  109.26 -37.00  60.00   72
 18  \w     46.00 102.00   1.00    1.00    --  109.26-111.00-120.00   56
 19  \w    143.00 178.00   1.00    1.00    --  109.26  50.00  60.00   35
 20  \w    134.00 170.00   1.00    1.00    --  109.26  63.00   0.00   36
 21  \w    124.00 150.00   1.00    1.00    --  109.26  37.00 -30.00   26
 22  \w     55.00  81.00   1.00    1.00    --  109.26 -63.00   0.00   26
 23  \w    146.00 171.00   1.00    1.00    --  109.26  63.00-150.00   25
 24  \w     90.00 124.00   1.00    1.00    --  109.26  50.00  60.00   34
 25  \w     42.00 140.00   1.00    1.00    --  109.26 -25.00-120.00   98
 26  \w     83.00 109.00   1.00    1.00    --  109.26-111.00   0.00   26
 27  \w     43.00 128.00   1.00    1.00    --  109.26 -63.00 -90.00   85
 28  \w     83.00 150.00   1.00    1.00    --  109.26  37.00 120.00   67
 29  \w    100.00 176.00   1.00    1.00    --  109.26 111.00  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      0.1570808000
_diffrn_orient_matrix_UB_12      -0.0246065000
_diffrn_orient_matrix_UB_13      -0.0933157000
_diffrn_orient_matrix_UB_21      0.0507296000
_diffrn_orient_matrix_UB_22      -0.0160105000
_diffrn_orient_matrix_UB_23      0.1156321000
_diffrn_orient_matrix_UB_31      -0.0186836000
_diffrn_orient_matrix_UB_32      -0.1426909000
_diffrn_orient_matrix_UB_33      0.0365134000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7126
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.250
_diffrn_reflns_theta_min         4.181
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.918
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39161
_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    2.121
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.827
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4192
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0656P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3509
_reflns_number_total             4192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00310k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7242567--7242568.cif.'
_cod_database_code               7242567
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.143
_shelx_estimated_absorpt_t_min   0.143
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C2, C1, C6, C5, C4, C3, C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C10, C11, C12, C13, C14, C9, C16, O5, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C2 \\sim C1 \\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C7 \\sim C8: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C15 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C9 \\sim C16 \\sim
O5 \\sim O6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C15) = Uanis(C10) = Uanis(C9) = Uanis(C11)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18),
 C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26)
;
_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 1.970
_oxdiff_exptl_absorpt_empirical_full_min 0.642