Co-crystal AX·(H<sub>3</sub>C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>) (A = Na, Rb, Cs; X = Br, I): a series of strongly anisotropic alkali halide cyanurates with a planar structural motif and large birefringence.
Wang, Jinhui; Zhang, Xinyuan; Liang, Fei; Hu, Zhanggui; Wu, Yicheng; Dalton transactions (Cambridge, England : 2003) 50 (2021) 11555–11561; doi:10.1039/d1dt02217b

data_7707923
_publ_section_title
;
 Co-crystal
 AX&#x00B7;(H<sub>3</sub>C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>) (A = Na,
 Rb, Cs; X = Br, I): a series of strongly anisotropic alkali halide
 cyanurates with a planar structural motif and large birefringence.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11555
_journal_page_last               11561
_journal_paper_doi               10.1039/d1dt02217b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '0.25(C12 H12 I4 N12 O12 Rb4)'
_chemical_formula_sum            'C3 H3 I N3 O3 Rb'
_chemical_formula_weight         341.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-06-30 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4445(3)
_cell_length_b                   8.2726(5)
_cell_length_c                   13.7915(7)
_cell_measurement_reflns_used    2193
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      2.87
_cell_volume                     849.35(8)
_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      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.881
_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  0.0744
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6389
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.246
_diffrn_reflns_theta_min         2.871
_exptl_absorpt_coefficient_mu    9.430
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5951
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0958 before and 0.0797 after correction.
The Ratio of minimum to maximum transmission is 0.7973.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.670
_exptl_crystal_description       strip
_exptl_crystal_F_000             624
_refine_diff_density_max         1.230
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0178P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1067
_reflns_number_total             1413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02217b2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7707922--7707924.cif.'
_cod_database_code               7707923
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
;
_shelx_res_checksum              63563
_shelx_hkl_checksum              74120
_olex2_submission_special_instructions 'No special instructions were received'