Monolayer nanosheets formed by liquid exfoliation of charge-assisted hydrogen-bonded frameworks
Nicks, Joshua; Boer, Stephanie A.; White, Nicholas G.; Foster, Jonathan A.; Chemical Science 12 (2021) 3322–3327; doi:10.1039/D0SC06906J

data_1560186
_publ_section_title
;
 Monolayer nanosheets formed by liquid exfoliation of charge-assisted
 hydrogen-bonded frameworks
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              3322
_journal_page_last               3327
_journal_paper_doi               10.1039/D0SC06906J
_journal_volume                  12
_journal_year                    2021
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C8 H8 N2 O2'
_chemical_formula_sum            'C8 H8 N2 O2'
_chemical_formula_weight         164.16
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2020-12-01 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                60.94(3)
_cell_angle_beta                 82.44(3)
_cell_angle_gamma                75.12(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9310(14)
_cell_length_b                   7.5900(15)
_cell_length_c                   7.7350(15)
_cell_measurement_reflns_used    3285
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.9
_cell_measurement_theta_min      3.01
_cell_volume                     343.75(16)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.829
_diffrn_measured_fraction_theta_max 0.700
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_unetI/netI     0.058
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_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3285
_diffrn_reflns_theta_full        25.219
_diffrn_reflns_theta_max         31.923
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_diffrn_standards_number         0
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             172
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Water/DMF'
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0560
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1425
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0925
_refine_ls_shift/su_max          0.0004145
_refine_ls_shift/su_mean         0.0000595
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.13P)^2^ + 3.05P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_gt          0.3279
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_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              10
_reflns_limit_k_min              -8
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                1447
_reflns_number_total             1666
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.80
_oxford_diffrn_Wilson_scale      0.17
_oxford_refine_ls_r_factor_ref   0.0932
_oxford_refine_ls_scale          2.83(17)
_oxford_reflns_number_all        1666
_cod_data_source_file            d0sc06906j2.cif
_cod_data_source_block           1_100K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'None' was changed
to 'none' 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.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1560186--1560188.cif.
;
_cod_original_cell_volume        343.73(16)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1560186
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)