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_7707922
_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         'Br, 0.25(C12 H12 N12 O12 Rb4)'
_chemical_formula_sum            'C3 H3 Br N3 O3 Rb'
_chemical_formula_weight         294.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-23
_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                   6.7921(7)
_cell_length_b                   8.5866(8)
_cell_length_c                   12.8580(15)
_cell_measurement_reflns_used    935
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      3.17
_cell_volume                     749.89(14)
_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      295.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0550
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3586
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         2.999
_exptl_absorpt_coefficient_mu    11.891
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6020
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1082 before and 0.0598 after correction.
The Ratio of minimum to maximum transmission is 0.8071.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.608
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0152P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                510
_reflns_number_total             694
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02217b2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7707922--7707924.cif.'
_cod_database_code               7707922
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1)
;
_shelx_res_checksum              65544
_shelx_hkl_checksum              80045
_olex2_submission_special_instructions 'No special instructions were received'