New Cd(ii) coordination polymers bearing Y-shaped tricarboxylate ligands as photocatalysts for dye degradation
Du, Lin; Lu, Lu; Shi, Chuncheng; Wang, Hong-Yan; Wang, Jun; Singh, Amita; Kumar, Abhinav; CrystEngComm 23 (2021) 6400–6408; doi:10.1039/D1CE00640A

data_7243438
_publ_section_title
;
 New Cd(ii) coordination polymers bearing Y-shaped tricarboxylate ligands
 as photocatalysts for dye degradation
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              6400
_journal_page_last               6408
_journal_paper_doi               10.1039/D1CE00640A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C54 H38 Cd3 O22, 2(H2 O)'
_chemical_formula_sum            'C54 H42 Cd3 O24'
_chemical_formula_weight         1412.07
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-25 deposited with the CCDC.	2021-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                95.133(2)
_cell_angle_beta                 100.853(2)
_cell_angle_gamma                107.104(2)
_cell_formula_units_Z            1
_cell_length_a                   7.9080(2)
_cell_length_b                   9.0612(2)
_cell_length_c                   18.6420(3)
_cell_measurement_reflns_used    8258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.6100
_cell_measurement_theta_min      2.4330
_cell_volume                     1238.88(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_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     17.00 123.00   0.50    0.05    --   43.18  23.00  82.00  212
  2  \w     99.00 167.00   0.50    0.05    --  109.88  23.00  82.00  136
  3  \w     96.00 145.00   0.50    0.05    --  109.88 125.00  60.00   98
  4  \w     95.00 178.00   0.50    0.05    --  109.88 125.00 150.00  166
  5  \w     32.00 103.00   0.50    0.05    --  109.88 -23.00 -82.00  142
  6  \w     65.00 146.00   0.50    0.05    --  109.88  15.00-180.00  162
  7  \w     73.00 105.00   0.50    0.05    --  109.88 -94.00 -30.00   64
  8  \w     93.00 119.00   0.50    0.05    --  109.88-125.00 -30.00   52
  9  \w     93.00 119.00   0.50    0.05    --  109.88-125.00-120.00   52
 10  \w     76.00 121.00   0.50    0.05    --  109.88-125.00-150.00   90
 11  \w     44.00  88.00   0.50    0.05    --  109.88-125.00 -30.00   88
 12  \w     39.00  91.00   0.50    0.05    --  109.88 -61.00  60.00  104
 13  \w     41.00 108.00   0.50    0.05    --  109.88 -94.00  90.00  134
 14  \w     36.00  94.00   0.50    0.05    --   43.18-125.00 -30.00  116
 15  \w     36.00 108.00   0.50    0.05    --  109.88 -94.00 -90.00  144
 16  \w     39.00  65.00   0.50    0.05    --  109.88-125.00-120.00   52
 17  \w     41.00  70.00   0.50    0.05    --  109.88 -94.00-120.00   58
 18  \w     34.00 131.00   0.50    0.05    --  109.88 -45.00 -60.00  194
 19  \w     34.00 127.00   0.50    0.05    --  109.88 -30.00  90.00  186
 20  \w      6.00  36.00   0.50    0.05    --  -43.18  23.00  82.00   60
 21  \w    -33.00   3.00   0.50    0.05    --  -43.18  23.00  82.00   72
 22  \w    -65.00  27.00   0.50    0.05    --  -43.18  57.00 150.00  184
 23  \w    -65.00 -36.00   0.50    0.05    --  -43.18  23.00  82.00   58
 24  \w    -88.00 -63.00   0.50    0.05    --  -90.25  23.00  82.00   50
 25  \w   -120.00 -20.00   0.50    0.05    --  -43.18 -23.00 -82.00  200
 26  \w    -34.00  -9.00   0.50    0.05    --   43.18 -23.00 -82.00   50
 27  \w   -117.00 -92.00   0.50    0.05    --  -43.18-125.00  30.00   50
 28  \w   -129.00 -80.00   0.50    0.05    --  -90.25 -23.00 -82.00   98
 29  \w    -60.00 -30.00   0.50    0.05    --  -90.25  77.00-120.00   60
 30  \w    -66.00 -17.00   0.50    0.05    --  -90.25 125.00-180.00   98
 31  \w   -115.00 -70.00   0.50    0.05    --  -90.25  77.00-120.00   90
 32  \w   -164.00-139.00   0.50    0.05    --  -90.25 -23.00 -82.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1459505000
_diffrn_orient_matrix_UB_12      0.0583450000
_diffrn_orient_matrix_UB_13      0.0261246000
_diffrn_orient_matrix_UB_21      0.1145275000
_diffrn_orient_matrix_UB_22      0.1699978000
_diffrn_orient_matrix_UB_23      -0.0000769000
_diffrn_orient_matrix_UB_31      -0.0967008000
_diffrn_orient_matrix_UB_32      -0.0105460000
_diffrn_orient_matrix_UB_33      -0.0810585000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13015
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.008
_diffrn_reflns_theta_min         2.443
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.032
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_description       block
_exptl_crystal_F_000             702
_refine_diff_density_max         0.907
_refine_diff_density_min         -1.730
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4950
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0583P)^2^+0.3775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4652
_reflns_number_total             4950
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00640a2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7243438--7243439.cif.'
_cod_database_code               7243438
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.86
_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. Restrained distances
 O1W-H1WA
 0.86 with sigma of 0.02
 O1W-H1WB
 0.86 with sigma of 0.02
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C15(H15),
 C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26)
;
_shelx_res_checksum              23894
_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 2.035
_oxdiff_exptl_absorpt_empirical_full_min 0.681