N, S-containing MOF-derived dual-doped mesoporous carbon as a highly effective oxygen reduction reaction electrocatalyst
Tan, Ai-Dong; Wan, Kai; Wang, Yi-Fang; Fu, Zhi-Yong; Liang, Zhen-Xing; Catalysis Science & Technology 8 (2018) 335–; doi:10.1039/C7CY02265D

data_1548157
_publ_section_title
;
 N, S-containing MOF-derived dual-doped mesoporous carbon as a highly
 effective oxygen reduction reaction electrocatalyst
;
_journal_issue                   1
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              335
_journal_paper_doi               10.1039/C7CY02265D
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C30 H44 N6 O12 S2 Zn2'
_chemical_formula_weight         875.57
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-08-29 deposited with the CCDC.
2017-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.46930(10)
_cell_length_b                   20.46930(10)
_cell_length_c                   19.1467(3)
_cell_measurement_reflns_used    18546
_cell_measurement_temperature    173.0(1)
_cell_measurement_theta_max      29.2360
_cell_measurement_theta_min      3.2760
_cell_volume                     8022.32(14)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.0(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_min         2.913
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84823
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       cube
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.454(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7453
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+15.6137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0768
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6898
_reflns_number_total             7453
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cy02265d2.cif
_cod_data_source_block           t
_cod_depositor_comments          'Adding full bibliography for 1548157.cif.'
_cod_original_cell_volume        8022.32(15)
_cod_database_code               1548157
_shelx_estimated_absorpt_t_min   0.854
_shelx_estimated_absorpt_t_max   0.854
_shelxl_version_number           2014-1
_shelx_res_checksum              38910