Alkali-metal isocyanurate Cs3(H2C3N3O3)3(H3C3N3O3)·3H2O: synthesis and characterization
Wang, Xinyue; Wang, Dandan; Liu, Yujie; Wang, Jinhui; CrystEngComm 26 (2024) 3948–3953; doi:10.1039/D4CE00497C

data_7248905
_publ_section_title
;
 Alkali-metal isocyanurate Cs3(H2C3N3O3)3(H3C3N3O3)&#x00B7;3H2O: synthesis
 and characterization
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_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              3948
_journal_page_last               3953
_journal_paper_doi               10.1039/D4CE00497C
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C12 H15 Cs3 N12 O15'
_chemical_formula_sum            'C12 H15 Cs3 N12 O15'
_chemical_formula_weight         966.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2024-05-08 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                98.159(3)
_cell_angle_beta                 104.074(3)
_cell_angle_gamma                111.527(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4643(11)
_cell_length_b                   10.4975(11)
_cell_length_c                   13.6002(14)
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.19
_cell_measurement_theta_min      2.33
_cell_volume                     1303.1(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28178
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.605
_diffrn_reflns_theta_min         2.209
_exptl_absorpt_coefficient_mu    4.268
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6199
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1367 before and 0.0758 after correction.
The Ratio of minimum to maximum transmission is 0.8309.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.462
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.00106(8)
_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   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         7716
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0070P)^2^+2.2639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5150
_reflns_number_total             7716
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00497c2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7248905.cif.'
_cod_database_code               7248905
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Restrained distances
 N4-H4 = N6-H6
 0.8 with sigma of 0.02
 O14_$1-H14A_$1 = O13-H13A = O13-H13B
 0.86 with sigma of 0.02
;
_shelx_res_checksum              18009
_shelx_hkl_checksum              66230
_olex2_submission_special_instructions 'No special instructions were received'