A Cd-based MOF: iodine capture and enhanced efficiency of perovskite solar cells
Hou, Yaxin; Liu, Yang; Chai, Juan; RSC Advances 14 (2024) 27697–27702; doi:10.1039/D4RA05219F

data_7249272
_publ_section_title
;
 A Cd-based MOF: iodine capture and enhanced efficiency of perovskite
 solar cells
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              27697
_journal_page_last               27702
_journal_paper_doi               10.1039/D4RA05219F
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C28 H16 Cd N2 O12'
_chemical_formula_sum            'C28 H16 Cd N2 O12'
_chemical_formula_weight         684.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-08-16
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-08-16 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.797(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.8767(4)
_cell_length_b                   13.7096(4)
_cell_length_c                   26.8754(8)
_cell_measurement_reflns_used    17911
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.9670
_cell_measurement_theta_min      1.6040
_cell_volume                     4965.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.856
_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     19.00  65.00   0.50    0.82    --   10.52-121.00-131.00   92
  2  \w     -9.00  55.00   0.50    0.82    --   10.52 -99.00-120.00  128
  3  \w    -64.00 -17.00   0.50    0.82    --   10.52 -57.00   0.00   94
  4  \w     35.00  60.00   0.50    0.82    --   10.52-153.00  69.00   50
  5  \w    -10.00  49.00   0.50    0.82    --   10.52 -99.00 150.00  118
  6  \w     -1.00  37.00   0.50    0.82    --   10.52 -57.00   0.00   76
  7  \w     -2.00  63.00   0.50    0.82    --  -11.30  57.00  30.00  130
  8  \w    -86.00 -61.00   0.50    0.82    --  -11.30 153.00 110.00   50
  9  \w    -32.00  64.00   0.50    0.82    --  -11.30  57.00 -60.00  192
 10  \w    -64.00  20.00   0.50    0.82    --  -11.30 -77.00 -30.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0308640000
_diffrn_orient_matrix_UB_12      -0.0127728000
_diffrn_orient_matrix_UB_13      0.0241552000
_diffrn_orient_matrix_UB_21      0.0087614000
_diffrn_orient_matrix_UB_22      0.0500981000
_diffrn_orient_matrix_UB_23      0.0059290000
_diffrn_orient_matrix_UB_31      -0.0417487500
_diffrn_orient_matrix_UB_32      0.0009839500
_diffrn_orient_matrix_UB_33      0.0109380000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            32524
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.478
_diffrn_reflns_theta_min         1.560
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
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    1.832
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0459P)^2^+9.1053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4868
_reflns_number_total             5923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra05219f2.cif
_cod_data_source_block           3198-cdl4-300k_auto
_cod_database_code               7249272
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.894
_shelx_estimated_absorpt_t_min   0.870
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C24(H24), C16(H16), C12(H12A), C22(H22), C8(H8), C10(H10),
 C19(H19), C2(H2A), C5(H5), C15(H15), C1(H1A), C26(H26)
2.b Idealised tetrahedral OH refined as rotating group:
 O12(H12), O4(H4)
;
_shelx_res_checksum              51436
_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 2.228
_oxdiff_exptl_absorpt_empirical_full_min 0.270