Enhancing CO<sub>2</sub> electroreduction to ethylene <i>via</i> microenvironment regulation in boron-imidazolate frameworks.
Lu, Chen; Hong, Qin-Long; Zhang, Hai-Xia; Zhang, Jian; Chemical communications (Cambridge, England) 60 (2024) 10204–10207; doi:10.1039/d4cc02928c

data_7133576
_publ_section_title
;
 Enhancing CO<sub>2</sub> electroreduction to ethylene <i>via</i>
 microenvironment regulation in boron-imidazolate frameworks.
;
_journal_issue                   74
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10204
_journal_page_last               10207
_journal_paper_doi               10.1039/d4cc02928c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C17 H19 B Cu N6 O2 S'
_chemical_formula_sum            'C17 H19 B Cu N6 O2 S'
_chemical_formula_weight         445.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-05-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2024-06-13 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.837(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1231(3)
_cell_length_b                   8.8768(2)
_cell_length_c                   13.2163(3)
_cell_measurement_reflns_used    7695
_cell_measurement_temperature    298.69(10)
_cell_measurement_theta_max      60.1510
_cell_measurement_theta_min      3.6010
_cell_volume                     2006.39(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (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)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.69(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -74.00  24.00   0.50    0.08    --   -1.56 -81.00 -51.00  196
  2  \w    -27.00  71.00   0.50    0.08    --   -1.56  81.00  70.00  196
  3  \w      0.00  98.00   0.50    0.32    --   72.34 -81.00 -51.00  196
  4  \w     47.00 145.00   0.50    0.32    --   72.34  81.00  70.00  196
  5  \w   -101.00  -2.00   0.50    0.32    --  -75.46  81.00  70.00  198
  6  \w    -16.00  72.00   0.50    0.08    --   -1.56  38.00-180.00  176
  7  \w     -3.00  27.00   0.50    0.32    --   72.34 -19.00   0.00   60
  8  \w     -3.00  27.00   0.50    0.32    --   72.34 -19.00  90.00   60
  9  \w     -1.00  43.00   0.50    0.32    --   72.34 -38.00 -30.00   88
 10  \w     -1.00  43.00   0.50    0.32    --   72.34 -38.00   0.00   88
 11  \w     -1.00  43.00   0.50    0.32    --   72.34 -38.00 120.00   88
 12  \w    -27.00   0.00   0.50    0.32    --  -75.46  19.00 -90.00   54
 13  \w    -27.00   0.00   0.50    0.32    --  -75.46  19.00  90.00   54
 14  \w    -27.00   0.00   0.50    0.32    --  -75.46  19.00-120.00   54
 15  \w    -43.00  -2.00   0.50    0.32    --  -75.46  38.00   0.00   82
 16  \w    -43.00  -2.00   0.50    0.32    --  -75.46  38.00-150.00   82
 17  \w    -27.00   0.00   0.50    0.32    --  -75.46  19.00-150.00   54
 18  \w    -27.00   0.00   0.50    0.32    --  -75.46  19.00 -60.00   54
 19  \w    -27.00   0.00   0.50    0.32    --  -75.46  19.00  30.00   54
 20  \w   -148.00 -50.00   0.50    0.32    --  -75.46 -81.00 -51.00  196
 21  \w    -16.00  30.00   0.50    0.08    --   -1.56  38.00  30.00   92
;
_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      0.0112975000
_diffrn_orient_matrix_UB_12      0.1280239000
_diffrn_orient_matrix_UB_13      -0.0508066000
_diffrn_orient_matrix_UB_21      0.0648439000
_diffrn_orient_matrix_UB_22      0.0268501000
_diffrn_orient_matrix_UB_23      0.0580538000
_diffrn_orient_matrix_UB_31      0.0424370000
_diffrn_orient_matrix_UB_32      -0.0751041000
_diffrn_orient_matrix_UB_33      -0.0659004000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9342
_diffrn_reflns_point_group_measured_fraction_full 0.876
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        51.202
_diffrn_reflns_theta_max         51.202
_diffrn_reflns_theta_min         4.496
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    6.633
_exptl_absorpt_correction_T_max  0.265
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Flack x determined using 1099 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.023(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2891
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1019P)^2^+0.9472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1269
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    0.753
_reflns_Friedel_fraction_max     0.753
_reflns_number_gt                2754
_reflns_number_total             2891
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02928c2.cif
_cod_data_source_block           ar14-29
_cod_depositor_comments
'Adding full bibliography for 7133576--7133579.cif.'
_cod_original_sg_symbol_H-M      'I a'
_cod_database_code               7133576
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C N O B Cu S'
_shelx_estimated_absorpt_t_max   0.350
_shelx_estimated_absorpt_t_min   0.205
_diffrn_oxdiff_digest_frames
;
01f0e90135ff7f7bad1705d3c7b7510f07023189ea9
;
_diffrn_oxdiff_digest_hkl
;
01621570d8187f3ba10e9e68de80a22309bc31
;
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C11(H11), C12(H12), C17(H17), C18(H18), C22(H22),
 C23(H23)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_shelx_res_checksum              30715
_shelx_hkl_checksum              59127
_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 2.265
_oxdiff_exptl_absorpt_empirical_full_min 0.526