In-situ growth of Fe doped NiCo-MOF electrocatalyst from layered double hydroxide effectively enhances electrocatalytic oxygen evolution performance
Sun, Tingting; Lin, Shuang-Yan; Xu, Zhikun; Li, L.; CrystEngComm  (2021) –; doi:10.1039/D1CE01220G

data_7243557
_publ_section_title
;
 In-situ growth of Fe doped NiCo-MOF electrocatalyst from layered double
 hydroxide effectively enhances electrocatalytic oxygen evolution
 performance
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01220G
_journal_year                    2021
_chemical_formula_moiety         'Cl4 Cu2, C6 H14 N2'
_chemical_formula_sum            'C6 H14 Cl4 Cu2 N2'
_chemical_formula_weight         383.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-03-09
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_audit_update_record
;
2021-05-25 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.790(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4278(3)
_cell_length_b                   13.9860(6)
_cell_length_c                   12.7277(5)
_cell_measurement_reflns_used    2035
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.0080
_cell_measurement_theta_min      3.5220
_cell_volume                     1143.65(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.936
_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   -112.00 -15.00   1.00   35.00    --  -41.11 -57.00  30.00   97
  2  \w     17.00  69.00   1.00   35.00    --   41.11 -77.00  30.00   52
  3  \w    -14.00  70.00   1.00   35.00    --   41.11 -77.00 -90.00   84
  4  \w    107.00 168.00   1.00  140.00    --  103.58  77.00  60.00   61
  5  \w     69.00 116.00   1.00  140.00    --  103.58 -80.00 179.44   47
  6  \w    118.00 175.00   1.00  140.00    --  103.58  77.00-150.00   57
  7  \w     63.00 110.00   1.00  140.00    --  103.58 -80.00  44.82   47
  8  \w     79.00 159.00   1.00  140.00    --  103.58  45.00 -30.00   80
  9  \w     39.00 118.00   1.00  140.00    --  103.58 -45.00 -60.00   79
 10  \w     70.00 122.00   1.00  140.00    --  103.58 -78.00 100.93   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0063643000
_diffrn_orient_matrix_UB_12      0.1100723000
_diffrn_orient_matrix_UB_13      -0.0026461000
_diffrn_orient_matrix_UB_21      0.0385886000
_diffrn_orient_matrix_UB_22      0.0027339000
_diffrn_orient_matrix_UB_23      0.1200207000
_diffrn_orient_matrix_UB_31      0.2366491000
_diffrn_orient_matrix_UB_32      0.0025558000
_diffrn_orient_matrix_UB_33      -0.0157714000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4605
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.228
_diffrn_reflns_theta_min         3.160
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.869
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    2.225
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0363P)^2^+1.3562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1878
_reflns_number_total             2181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01220g2.cif
_cod_data_source_block           mg_6
_cod_database_code               7243557
_shelxl_version_number           2016/6
_shelx_res_checksum              45770
_shelx_hkl_checksum              13055