A rich structural chemistry in π-conjugated hydroisocyanurates: layered structures of A<sub>2</sub>B(H<sub>2</sub>C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>)<sub>4</sub>·nH<sub>2</sub>O (A = K, Rb, Cs; B = Mg, Ca; n = 4, 10) with high ultraviolet transparency and strong optical anisotropy.
Meng, Xianghe; Liang, Fei; Kang, Kaijin; Tang, Jian; Huang, Qian; Yin, Wenlong; Lin, Zheshuai; Xia, Mingjun; Dalton transactions (Cambridge, England : 2003) 48 (2019) 9048–9052; doi:10.1039/c9dt01871a

data_7700146
_publ_section_title
;
 A rich structural chemistry in \p-conjugated hydroisocyanurates: layered
 structures of
 A<sub>2</sub>B(H<sub>2</sub>C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>)<sub>4</sub>&#x00B7;nH<sub>2</sub>O
 (A = K, Rb, Cs; B = Mg, Ca; n = 4, 10) with high ultraviolet transparency
 and strong optical anisotropy.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9048
_journal_page_last               9052
_journal_paper_doi               10.1039/c9dt01871a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C12 H16 Ca K2 N12 O16'
_chemical_formula_weight         702.65
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-04-30 deposited with the CCDC.    2019-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.574(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6818(3)
_cell_length_b                   16.2953(4)
_cell_length_c                   7.0758(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1214.48(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5553
_diffrn_reflns_theta_full        74.39
_diffrn_reflns_theta_max         74.39
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    6.279
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716
_refine_diff_density_max         1.892
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1279
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1312P)^2^+0.2693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1732
_reflns_number_gt                1143
_reflns_number_total             1279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt01871a2.cif
_cod_data_source_block           exp_3649
_cod_depositor_comments
'Adding full bibliography for 7700146--7700149.cif.'
_cod_database_code               7700146