A new ultraviolet transparent hydra-cyanurate K<sub>2</sub>(C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>H) with strong optical anisotropy from delocalized π-bonds.
Wang, Naizheng; Liang, Fei; Yang, Yi; Zhang, Shengzi; Lin, Zheshuai; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2271–2274; doi:10.1039/c8dt05018j

data_7048624
_publ_section_title
;
 A new ultraviolet transparent hydra-cyanurate
 K<sub>2</sub>(C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>H) with strong
 optical anisotropy from delocalized \p-bonds.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2271
_journal_page_last               2274
_journal_paper_doi               10.1039/c8dt05018j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '0.25(C12 H4 K8 N12 O12)'
_chemical_formula_sum            'C3 H K2 N3 O3'
_chemical_formula_weight         205.27
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2018-08-12
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;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
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;
2018-12-20 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_temperature    293(2)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
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_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3760
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_reflns         439
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.2098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                405
_reflns_number_total             439
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05018j2.cif
_cod_data_source_block           y
_cod_depositor_comments          'Adding full bibliography for 7048624.cif.'
_cod_database_code               7048624
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'