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_1560188
_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         'C4 H6 N2, C4 H2 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                71.386(8)
_cell_angle_beta                 83.555(7)
_cell_angle_gamma                74.217(7)
_cell_formula_units_Z            2
_cell_length_a                   5.5557(5)
_cell_length_b                   7.8957(7)
_cell_length_c                   9.0549(8)
_cell_measurement_reflns_used    2031
_cell_measurement_temperature    293
_cell_measurement_theta_max      73.5
_cell_measurement_theta_min      5.15
_cell_volume                     362.09(6)
_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 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  0.024
_diffrn_reflns_av_unetI/netI     0.035
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5714
_diffrn_reflns_theta_full        68.037
_diffrn_reflns_theta_max         73.757
_diffrn_reflns_theta_min         5.156
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             171.999
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1449
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.0002619
_refine_ls_shift/su_mean         0.0000360
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.08P)^2^ + 0.09P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1382
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1382
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              9
_reflns_limit_k_min              -8
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                1182
_reflns_number_total             1452
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.20
_oxford_diffrn_Wilson_scale      0.01
_oxford_refine_ls_r_factor_ref   0.0532
_oxford_refine_ls_scale          11.3(11)
_oxford_reflns_number_all        1449
_cod_data_source_file            d0sc06906j2.cif
_cod_data_source_block           2TP293K
_cod_depositor_comments
;
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               1560188
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0532
_oxford_refine_ls_wr_factor_all  0.1382