Stabilization of caesium ions by simple organic molecules: crystal structures of Cs(OXL) (OXL = oxalurate anion) and the CsOH/cyanuric acid co-crystal Cs3(CYH3)4(OH)3 (CYH3 = cyanuric acid)
Isaia, Francesco; Garau, Alessandra; Castellano, Carlo; Demartin, Francesco; Aragoni, M. Carla; Arca, Massimiliano; Caltagirone, Claudia; Lippolis, Vito; Pivetta, Tiziana; New Journal of Chemistry 45 (2021) 3263–3270; doi:10.1039/D0NJ05601D

data_7060304
_publ_section_title
;
 Stabilization of caesium ions by simple organic molecules: crystal
 structures of Cs(OXL) (OXL = oxalurate anion) and the CsOH/cyanuric acid
 co-crystal Cs3(CYH3)4(OH)3 (CYH3 = cyanuric acid)
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3263
_journal_page_last               3270
_journal_paper_doi               10.1039/D0NJ05601D
_journal_volume                  45
_journal_year                    2021
_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   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-12-29 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                98.125(2)
_cell_angle_beta                 103.986(2)
_cell_angle_gamma                111.539(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5063(12)
_cell_length_b                   10.5363(12)
_cell_length_c                   13.6572(16)
_cell_measurement_reflns_used    7112
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.32
_cell_volume                     1319.5(3)
_computing_cell_refinement       'SAINT Bruker-AXS'
_computing_data_collection       'Bruker APEXII Bruker-AXS'
_computing_data_reduction        'SAINT Bruker-AXS'
_computing_molecular_graphics    'DIAMOND Crystal Impact'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'APEX II CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13917
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.663
_diffrn_reflns_theta_min         1.589
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.215
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.432
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.583
_refine_diff_density_max         3.419
_refine_diff_density_min         -2.414
_refine_diff_density_rms         0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1260P)^2^+29.6705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2471
_refine_ls_wR_factor_ref         0.2670
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5787
_reflns_number_total             7891
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05601d2.cif
_cod_data_source_block           Cs3(CYH3)4(OH)3
_cod_depositor_comments
'Adding full bibliography for 7060303--7060304.cif.'
_cod_database_code               7060304
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              84464
_shelx_hkl_checksum              41416