A rational synthesis of hierarchically porous, N-doped carbon from Mg-based MOFs: understanding the link between nitrogen content and oxygen reduction electrocatalysis.
Eisenberg, David; Stroek, Wowa; Geels, Norbert J.; Tanase, Stefania; Ferbinteanu, Marilena; Teat, Simon J.; Mettraux, Pierre; Yan, Ning; Rothenberg, Gadi; Physical chemistry chemical physics : PCCP 18 (2016) 20778–20783; doi:10.1039/c6cp04132a

data_7225870
_publ_section_title
;
 A rational synthesis of hierarchically porous, N-doped carbon from
 Mg-based MOFs: understanding the link between nitrogen content and oxygen
 reduction electrocatalysis.
;
_journal_issue                   30
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              20778
_journal_page_last               20783
_journal_paper_doi               10.1039/c6cp04132a
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C6 H12 K Mg N O9'
_chemical_formula_sum            'C6 H12 K Mg N O9'
_chemical_formula_weight         305.57
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-03-24 deposited with the CCDC.
2016-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.905(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.14430(10)
_cell_length_b                   10.0580(2)
_cell_length_c                   16.3322(11)
_cell_measurement_reflns_used    5614
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     1173.44(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r8'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r8 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r8'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6928
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        27.480
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.095
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             632.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0248P)^2^+1.1668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                2239
_reflns_number_total             2667
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6cp04132a2.cif
_cod_data_source_block           MC130001DE22
_cod_depositor_comments
'Adding full bibliography for 7225869--7225870.cif.'
_cod_database_code               7225870