Zn(H<sub>2</sub>C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>)<sub>2</sub>·3H<sub>2</sub>O: the first single-<i>d</i><sup>10</sup> transition metal based ultraviolet hydroisocyanurate crystal with large birefringence.
Wang, Dandan; Zhang, Xinyuan; Liang, Fei; Hu, Zhanggui; Wu, Yicheng; Dalton transactions (Cambridge, England : 2003) 50 (2021) 5617–5623; doi:10.1039/d1dt00793a

data_7706928
_publ_section_title
;
 Zn(H<sub>2</sub>C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>)<sub>2</sub>&#x00B7;3H<sub>2</sub>O:
 the first single-<i>d</i><sup>10</sup> transition metal based ultraviolet
 hydroisocyanurate crystal with large birefringence.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5617
_journal_page_last               5623
_journal_paper_doi               10.1039/d1dt00793a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C3 H8 N3 O6 Zn, C3 H2 N3 O3'
_chemical_formula_sum            'C6 H10 N6 O9 Zn'
_chemical_formula_weight         375.57
_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             2020-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-02-25 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                103.573(5)
_cell_angle_beta                 106.316(6)
_cell_angle_gamma                105.106(5)
_cell_formula_units_Z            2
_cell_length_a                   6.7905(12)
_cell_length_b                   9.2047(16)
_cell_length_c                   11.672(2)
_cell_measurement_reflns_used    5632
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.43
_cell_volume                     637.6(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 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0523
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16904
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         2.430
_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6983
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1256 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.9366.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_description       strip
_exptl_crystal_F_000             380
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2920
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0367P)^2^+0.7552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2463
_reflns_number_total             2920
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00793a2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7706928.cif.'
_cod_original_cell_volume        637.5(2)
_cod_database_code               7706928
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Restrained distances
 O7-H7B = O7-H7A = O8-H8B = O8-H8A = O9-H9A = O9-H9B
 0.98 with sigma of 0.02
;
_shelx_res_checksum              96163
_shelx_hkl_checksum              29218
_olex2_submission_special_instructions 'No special instructions were received'