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_1560187
_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                61.268(5)
_cell_angle_beta                 74.309(4)
_cell_angle_gamma                82.320(5)
_cell_formula_units_Z            2
_cell_length_a                   7.03480(2)
_cell_length_b                   7.85120(2)
_cell_length_c                   7.88270(2)
_cell_measurement_reflns_used    3164
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.72
_cell_measurement_theta_min      6.72
_cell_volume                     367.540(19)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'CrysAlisPro, (Agilent, 2011'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_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      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Supernova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_unetI/netI     0.037
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6926
_diffrn_reflns_theta_full        69.044
_diffrn_reflns_theta_max         72.678
_diffrn_reflns_theta_min         6.429
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.483
_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          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0300
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1335
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.0004183
_refine_ls_shift/su_mean         0.0000698
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.12P)^2^ + 0.53P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2542
_refine_ls_wR_factor_gt          0.2520
_refine_ls_wR_factor_ref         0.2194
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              9
_reflns_limit_k_min              -7
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1298
_reflns_number_total             1434
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.44
_oxford_diffrn_Wilson_scale      1.22
_oxford_refine_ls_r_factor_ref   0.0716
_oxford_refine_ls_scale          0.923(12)
_oxford_reflns_number_all        1428
_cod_data_source_file            d0sc06906j2.cif
_cod_data_source_block           1_293K
_cod_depositor_comments
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The following automatic conversions were performed:

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_sg_symbol_H-M      'P -1 '
_cod_database_code               1560187
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)