N-doped porous carbons derived from Zn-porphyrin-MOF
Kim, Hyun-Chul; Yoon, Jongho; Yoon, Sukbin; Kim, Youngmee; Lee, Suk Joong; Huh, Seong; RSC Advances 12 (2022) 5979–5989; doi:10.1039/D2RA00327A

data_7244454
_publ_section_title
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 N-doped porous carbons derived from Zn-porphyrin-MOF
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_journal_issue                   10
_journal_name_full               'RSC Advances'
_journal_page_first              5979
_journal_page_last               5989
_journal_paper_doi               10.1039/D2RA00327A
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C44 H30 N6 Zn'
_chemical_formula_weight         708.11
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc113n2w
_audit_creation_method           SHELXL-97
_audit_update_record
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2013-08-21 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   32.9136(15)
_cell_length_b                   32.9136(15)
_cell_length_c                   9.2886(5)
_cell_measurement_temperature    100(2)
_cell_volume                     8714.3(7)
_computing_cell_refinement       'D8 Venture'
_computing_data_collection       'D8 Venture'
_computing_data_reduction        'D8 Venture'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi and omega sacns'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            32296
_diffrn_reflns_theta_full        78.95
_diffrn_reflns_theta_max         78.95
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3294
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+15.8850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                3347
_reflns_number_total             4118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ra00327a2.cif
_cod_data_source_block           khc019R
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7244454