Dimensional expansion of 1D zigzag chains to a 2D two-fold interpenetrated metal–organic framework for adsorption of lanthanide cations and white light emission
Huang, Mengyi; Liang, Zhenxin; Huang, Jinling; Zhang, Shuyu; Wen, Yuehong; Wu, Xintao; CrystEngComm 25 (2023) 1637–1642; doi:10.1039/D3CE00001J

data_7246285
_publ_section_title
;
 Dimensional expansion of 1D zigzag chains to a 2D two-fold
 interpenetrated metal--organic framework for adsorption of lanthanide
 cations and white light emission
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1637
_journal_page_last               1642
_journal_paper_doi               10.1039/D3CE00001J
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C22 H23 Cd N4 O4, 4(H2 O)'
_chemical_formula_sum            'C22 H31 Cd N4 O8'
_chemical_formula_weight         591.91
_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     iterative
_audit_creation_date             2022-12-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-12-24 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                68.021(3)
_cell_angle_beta                 84.398(2)
_cell_angle_gamma                66.219(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7448(3)
_cell_length_b                   11.2596(3)
_cell_length_c                   14.0846(4)
_cell_measurement_reflns_used    11330
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      60.0960
_cell_measurement_theta_min      2.9390
_cell_volume                     1308.81(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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   -117.00 -69.00   0.50    0.10    --  -78.14 148.00 -26.00   96
  2  \w     58.00  87.00   0.50    0.10    --   75.32  77.00  90.00   58
  3  \w    114.00 140.00   0.50    0.10    --   75.32  77.00  90.00   52
  4  \w     53.00 148.00   0.50    0.10    --   75.32  57.00 -60.00  190
  5  \w     51.00 110.00   0.50    0.10    --   75.32-124.00  89.00  118
  6  \w     90.00 124.00   0.50    0.10    --   75.32-148.00 -74.00   68
  7  \w    -98.00 -73.00   0.50    0.10    --  -78.14 124.00 168.00   50
  8  \w    -87.00  -5.00   0.50    0.10    --  -78.14  57.00  30.00  164
  9  \w   -104.00 -11.00   0.50    0.10    --  -78.14  77.00 -60.00  186
 10  \w   -149.00 -56.00   0.50    0.10    --  -78.14 -57.00 120.00  186
 11  \w     -7.00  19.00   0.50    0.05    --   -1.41 -99.00 150.00   52
 12  \w     -8.00  36.00   0.50    0.05    --   -1.41 -99.00  30.00   88
 13  \w     -5.00  30.00   0.50    0.05    --   -1.41 -99.00  60.00   70
 14  \w     -8.00  18.00   0.50    0.05    --   -1.41 -99.00-150.00   52
 15  \w     -5.00  32.00   0.50    0.05    --   -1.41 -99.00-180.00   74
 16  \w    -72.00  -2.00   0.50    0.05    --   -1.41 -57.00 -60.00  140
 17  \w     -8.00  38.00   0.50    0.05    --   -1.41 -99.00 -30.00   92
 18  \w     14.00 104.00   0.50    0.10    --   75.32 -77.00 120.00  180
 19  \w     -2.00  71.00   0.50    0.10    --   75.32 -38.00 150.00  146
 20  \w     71.00 104.00   0.50    0.10    --   75.32 -77.00 -90.00   66
 21  \w      2.00  53.00   0.50    0.10    --   75.32 -77.00 -90.00  102
 22  \w     89.00 114.00   0.50    0.10    --   75.32 125.00-150.00   50
 23  \w     82.00 107.00   0.50    0.10    --   75.32 148.00 -26.00   50
 24  \w    124.00 149.00   0.50    0.10    --   75.32 125.00-150.00   50
 25  \w    102.00 130.00   0.50    0.10    --   75.32 125.00 120.00   56
 26  \w     83.00 130.00   0.50    0.10    --   75.32 124.00 168.00   94
 27  \w   -151.00 -94.00   0.50    0.10    --  -78.14 -99.00 -60.00  114
 28  \w    -94.00 -64.00   0.50    0.10    --  -78.14-148.00 -74.00   60
 29  \w   -107.00 -82.00   0.50    0.10    --  -78.14-125.00  60.00   50
 30  \w   -132.00-107.00   0.50    0.10    --  -78.14-124.00  89.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0805811000
_diffrn_orient_matrix_UB_12      0.0601954000
_diffrn_orient_matrix_UB_13      0.0644935000
_diffrn_orient_matrix_UB_21      -0.0876965000
_diffrn_orient_matrix_UB_22      0.1081205000
_diffrn_orient_matrix_UB_23      -0.0794936000
_diffrn_orient_matrix_UB_31      -0.0919729000
_diffrn_orient_matrix_UB_32      -0.0649713000
_diffrn_orient_matrix_UB_33      0.0087358000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14852
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        52.931
_diffrn_reflns_theta_max         52.931
_diffrn_reflns_theta_min         2.947
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    4.832
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       block
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.104
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0735P)^2^+2.0720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1178
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4252
_reflns_number_total             4620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00001j2.cif
_cod_data_source_block           HSB-W10
_cod_depositor_comments          'Adding full bibliography for 7246285.cif.'
_cod_database_code               7246285
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Cd'
_chemical_oxdiff_usercomment     'C H O N Cd'
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O8(0.75) H8A(0.75) H8B(0.75) O9(0.5) H9C(0.5) H9D(0.5) O7(0.75)
 H7A(0.75) H7B(0.75)
3.a Riding coordinates:
 O8(H8A,H8B), O9(H9C,H9D), O7(H7A,H7B)
3.b Free rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
3.c Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
3.d Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C3(H3A,H3B), C1(H1A,H1B), C2(H2A,H2B)
3.e Aromatic/amide H refined with riding coordinates:
 C21(H21), C13(H13), C14(H14), C22(H22), C12(H12), C18(H18), C11(H11),
 C17(H17), N3(H3), C5(H5), C6(H6), C8(H8), C7(H7)
;
_shelx_res_checksum              23194
_shelx_hkl_checksum              70632
_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 1.546
_oxdiff_exptl_absorpt_empirical_full_min 0.584