#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:37:19 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266028 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706928.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706928
loop_
_publ_author_name
'Wang, Dandan'
'Zhang, Xinyuan'
'Liang, Fei'
'Hu, Zhanggui'
'Wu, Yicheng'
_publ_section_title
;
 Zn(H₂C₃N₃O₃)₂·3H₂O:
 the first single-d¹⁰ 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 λ/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/[σ²(Fo²)+(0.0367P)²+0.7552P] where P=(Fo²+2Fc²)/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 > 2σ(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
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.49986(6) 0.08315(4) 0.75733(3) 0.03022(13) Uani 1 1 d . . . . .
O4 O 0.1370(4) 0.2660(2) 0.3657(2) 0.0390(6) Uani 1 1 d . . . . .
O2 O 0.6673(4) 0.3297(2) 1.0267(2) 0.0354(5) Uani 1 1 d . . . . .
O5 O 0.1020(4) 0.2675(3) 0.7480(2) 0.0398(6) Uani 1 1 d . . . . .
O3 O 0.8775(4) 0.8028(2) 0.9608(2) 0.0407(6) Uani 1 1 d . . . . .
O1 O 0.6416(4) 0.3405(3) 0.6374(2) 0.0393(6) Uani 1 1 d . . . . .
O6 O 0.3710(4) 0.7320(2) 0.6842(2) 0.0389(6) Uani 1 1 d . . . . .
N1 N 0.6378(4) 0.3247(3) 0.8275(2) 0.0250(5) Uani 1 1 d . . . . .
O7 O 0.3200(5) 0.0130(3) 0.5723(2) 0.0512(7) Uani 1 1 d D . . . .
N6 N 0.2537(4) 0.4984(3) 0.5241(2) 0.0274(5) Uani 1 1 d . . . . .
N5 N 0.2284(4) 0.4995(3) 0.7151(3) 0.0285(6) Uani 1 1 d . . . . .
N2 N 0.7783(5) 0.5665(3) 0.9952(3) 0.0296(6) Uani 1 1 d . . . . .
N4 N 0.1031(5) 0.2536(3) 0.5514(2) 0.0366(7) Uani 1 1 d . . . . .
N3 N 0.7709(4) 0.5715(3) 0.7995(3) 0.0294(6) Uani 1 1 d . . . . .
O9 O 0.7617(5) 0.0138(3) 0.7778(3) 0.0548(7) Uani 1 1 d D . . . .
O8 O 0.2957(5) -0.0075(4) 0.8410(3) 0.0606(8) Uani 1 1 d D . . . .
C2 C 0.6929(5) 0.4019(3) 0.9523(3) 0.0262(6) Uani 1 1 d . . . . .
C1 C 0.6812(5) 0.4076(3) 0.7498(3) 0.0263(6) Uani 1 1 d . . . . .
C6 C 0.2901(5) 0.5881(3) 0.6437(3) 0.0267(6) Uani 1 1 d . . . . .
C5 C 0.1406(5) 0.3347(3) 0.6723(3) 0.0290(6) Uani 1 1 d . . . . .
C3 C 0.8133(5) 0.6585(3) 0.9215(3) 0.0290(6) Uani 1 1 d . . . . .
C4 C 0.1619(5) 0.3340(3) 0.4766(3) 0.0285(6) Uani 1 1 d . . . . .
H3 H 0.793(5) 0.619(4) 0.755(3) 0.029(9) Uiso 1 1 d . . . . .
H2 H 0.807(6) 0.612(4) 1.067(4) 0.033(10) Uiso 1 1 d . . . . .
H6 H 0.281(6) 0.544(4) 0.480(4) 0.040(11) Uiso 1 1 d . . . . .
H5 H 0.243(6) 0.549(4) 0.787(4) 0.041(10) Uiso 1 1 d . . . . .
H7A H 0.192(6) -0.087(4) 0.536(5) 0.106(19) Uiso 1 1 d D . . . .
H7B H 0.266(9) 0.095(5) 0.548(5) 0.11(2) Uiso 1 1 d D . . . .
H9A H 0.717(8) -0.096(3) 0.715(4) 0.092(17) Uiso 1 1 d D . . . .
H8A H 0.279(9) 0.071(5) 0.911(4) 0.100(18) Uiso 1 1 d D . . . .
H8B H 0.162(9) -0.096(7) 0.777(6) 0.19(4) Uiso 1 1 d D . . . .
H9B H 0.868(19) 0.062(17) 0.866(5) 0.39(8) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Zn1 N1 109.84(10) . . ?
O7 Zn1 O9 108.87(13) . . ?
O7 Zn1 O8 106.53(13) . . ?
O9 Zn1 N1 102.82(11) . . ?
O9 Zn1 O8 115.31(13) . . ?
O8 Zn1 N1 113.40(11) . . ?
C2 N1 Zn1 119.77(19) . . ?
C2 N1 C1 120.4(2) . . ?
C1 N1 Zn1 119.77(19) . . ?
C6 N6 C4 124.3(3) . . ?
C6 N5 C5 124.1(3) . . ?
C3 N2 C2 125.0(3) . . ?
C4 N4 C5 119.4(3) . . ?
C3 N3 C1 124.5(3) . . ?
O2 C2 N1 122.1(3) . . ?
O2 C2 N2 120.0(3) . . ?
N1 C2 N2 117.9(3) . . ?
O1 C1 N1 121.9(3) . . ?
O1 C1 N3 119.7(3) . . ?
N1 C1 N3 118.4(3) . . ?
O6 C6 N6 123.7(3) . . ?
O6 C6 N5 122.9(3) . . ?
N6 C6 N5 113.5(3) . . ?
O5 C5 N5 118.1(3) . . ?
O5 C5 N4 122.6(3) . . ?
N4 C5 N5 119.2(3) . . ?
O3 C3 N2 123.3(3) . . ?
O3 C3 N3 123.4(3) . . ?
N2 C3 N3 113.3(3) . . ?
O4 C4 N6 118.1(3) . . ?
O4 C4 N4 122.5(3) . . ?
N4 C4 N6 119.4(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.030(2) . ?
Zn1 O7 2.006(3) . ?
Zn1 O9 2.013(3) . ?
Zn1 O8 2.028(3) . ?
O4 C4 1.240(4) . ?
O2 C2 1.233(3) . ?
O5 C5 1.239(4) . ?
O3 C3 1.211(4) . ?
O1 C1 1.229(4) . ?
O6 C6 1.209(4) . ?
N1 C2 1.356(4) . ?
N1 C1 1.360(4) . ?
N6 C6 1.361(4) . ?
N6 C4 1.380(4) . ?
N5 C6 1.368(4) . ?
N5 C5 1.383(4) . ?
N2 C2 1.380(4) . ?
N2 C3 1.365(4) . ?
N4 C5 1.348(4) . ?
N4 C4 1.347(4) . ?
N3 C1 1.377(4) . ?
N3 C3 1.366(4) . ?
