#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:11:40 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224200 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/01/7700147.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_7700147
loop_
_publ_author_name
'Meng, Xianghe'
'Liang, Fei'
'Kang, Kaijin'
'Tang, Jian'
'Huang, Qian'
'Yin, Wenlong'
'Lin, Zheshuai'
'Xia, Mingjun'
_publ_section_title
;
 A rich structural chemistry in π-conjugated hydroisocyanurates: layered
 structures of
 A₂B(H₂C₃N₃O₃)₄·nH₂O
 (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 K2 Mg N12 O16'
_chemical_formula_weight         686.88
_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                 116.876(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.7623(7)
_cell_length_b                   15.9722(9)
_cell_length_c                   6.9802(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1169.72(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6723
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.542
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_refine_diff_density_max         1.610
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1242
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0414
_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/[σ²(Fo²)+(0.0838P)²+0.2476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                1126
_reflns_number_total             1242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt01871a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7700146--7700149.cif.'
_cod_original_cell_volume        1169.72(12)
_cod_database_code               7700147
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
K1 K 0.14366(5) 0.5000 0.86569(9) 0.0276(2) Uani 1 2 d S
Mg1 Mg 0.5000 0.5000 1.0000 0.0160(3) Uani 1 4 d S
O1 O 0.5000 0.10722(10) 1.0000 0.0278(4) Uani 1 2 d S
O2 O 0.59080(16) 0.5000 0.7978(3) 0.0218(4) Uani 1 2 d SD
O3 O 0.67303(16) 0.5000 1.2864(3) 0.0223(4) Uani 1 2 d SD
O5 O 0.29957(10) 0.35173(7) 0.9713(2) 0.0209(3) Uani 1 1 d .
O4 O 0.0000 0.39332(11) 0.5000 0.0286(4) Uani 1 2 d S
O6 O 0.19564(10) 0.14781(7) 0.5111(2) 0.0219(3) Uani 1 1 d .
N1 N 0.5000 0.36050(11) 1.0000 0.0144(4) Uani 1 2 d S
N2 N 0.0000 0.14074(12) 0.5000 0.0167(4) Uani 1 2 d S
N3 N 0.40005(12) 0.23039(8) 0.9882(2) 0.0174(3) Uani 1 1 d .
H3 H 0.3344 0.2043 0.9818 0.021 Uiso 1 1 calc R
N4 N 0.09928(12) 0.27025(8) 0.5076(2) 0.0183(3) Uani 1 1 d .
H4 H 0.1649 0.2962 0.5137 0.022 Uiso 1 1 calc R
C1 C 0.39699(13) 0.31710(10) 0.9858(2) 0.0139(3) Uani 1 1 d .
C2 C 0.10047(14) 0.18374(10) 0.5060(2) 0.0150(3) Uani 1 1 d .
C3 C 0.5000 0.18349(14) 1.0000 0.0164(5) Uani 1 2 d S
C4 C 0.0000 0.31711(14) 0.5000 0.0171(5) Uani 1 2 d S
H3O H 0.685(3) 0.5415(14) 1.371(4) 0.051(7) Uiso 1 1 d D
H2O H 0.573(2) 0.5424(12) 0.717(4) 0.039(6) 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'
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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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
O3 K1 O1 142.97(3) 5_667 3_455
O3 K1 O1 142.97(3) 5_667 7_557
O1 K1 O1 73.99(5) 3_455 7_557
O3 K1 O5 65.59(3) 5_667 6_565
O1 K1 O5 79.92(3) 3_455 6_565
O1 K1 O5 144.56(4) 7_557 6_565
O3 K1 O5 65.59(3) 5_667 .
O1 K1 O5 144.56(4) 3_455 .
O1 K1 O5 79.92(3) 7_557 .
O5 K1 O5 110.65(5) 6_565 .
O3 K1 O4 84.74(3) 5_667 .
O1 K1 O4 116.61(3) 3_455 .
O1 K1 O4 74.89(2) 7_557 .
O5 K1 O4 139.50(4) 6_565 .
O5 K1 O4 77.99(4) . .
O3 K1 O4 84.74(3) 5_667 5_566
O1 K1 O4 74.89(2) 3_455 5_566
O1 K1 O4 116.61(3) 7_557 5_566
O5 K1 O4 77.99(4) 6_565 5_566
O5 K1 O4 139.50(4) . 5_566
O4 K1 O4 72.14(6) . 5_566
O3 K1 O2 65.22(5) 5_667 5_667
O1 K1 O2 108.15(3) 3_455 5_667
O1 K1 O2 108.15(3) 7_557 5_667
O5 K1 O2 58.11(3) 6_565 5_667
O5 K1 O2 58.11(3) . 5_667
O4 K1 O2 133.69(3) . 5_667
O4 K1 O2 133.69(3) 5_566 5_667
O3 K1 Mg1 32.27(4) 5_667 .
O1 K1 Mg1 131.40(2) 3_455 .
O1 K1 Mg1 131.40(2) 7_557 .
O5 K1 Mg1 56.07(2) 6_565 .
O5 K1 Mg1 56.07(2) . .
O4 K1 Mg1 110.564(15) . .
O4 K1 Mg1 110.564(15) 5_566 .
O2 K1 Mg1 32.95(3) 5_667 .
O3 K1 K1 178.17(4) 5_667 5_567
O1 K1 K1 36.99(3) 3_455 5_567
O1 K1 K1 36.99(3) 7_557 5_567
O5 K1 K1 113.61(3) 6_565 5_567
O5 K1 K1 113.61(3) . 5_567
O4 K1 K1 96.734(16) . 5_567
O4 K1 K1 96.734(16) 5_566 5_567
O2 K1 K1 112.95(4) 5_667 5_567
Mg1 K1 K1 145.90(2) . 5_567
O3 K1 K1 83.49(4) 5_667 5_566
O1 K1 K1 96.654(15) 3_455 5_566
O1 K1 K1 96.654(15) 7_557 5_566
O5 K1 K1 109.98(3) 6_565 5_566
O5 K1 K1 109.98(3) . 5_566
O4 K1 K1 36.07(3) . 5_566
O4 K1 K1 36.07(3) 5_566 5_566
O2 K1 K1 148.71(4) 5_667 5_566
Mg1 K1 K1 115.759(18) . 5_566
K1 K1 K1 98.34(2) 5_567 5_566
O3 Mg1 O3 180.0 . 5_667
O3 Mg1 O2 94.02(7) . .
O3 Mg1 O2 85.98(7) 5_667 .
O3 Mg1 O2 85.98(7) . 5_667
O3 Mg1 O2 94.02(7) 5_667 5_667
O2 Mg1 O2 180.000(1) . 5_667
O3 Mg1 N1 90.0 . 5_667
O3 Mg1 N1 90.0 5_667 5_667
O2 Mg1 N1 90.0 . 5_667
O2 Mg1 N1 90.0 5_667 5_667
O3 Mg1 N1 90.0 . .
O3 Mg1 N1 90.0 5_667 .
O2 Mg1 N1 90.0 . .
O2 Mg1 N1 90.0 5_667 .
N1 Mg1 N1 180.0 5_667 .
O3 Mg1 K1 134.92(5) . .
O3 Mg1 K1 45.08(5) 5_667 .
O2 Mg1 K1 131.06(5) . .
O2 Mg1 K1 48.94(5) 5_667 .
N1 Mg1 K1 90.0 5_667 .
N1 Mg1 K1 90.0 . .
O3 Mg1 K1 45.08(5) . 5_667
O3 Mg1 K1 134.92(5) 5_667 5_667
O2 Mg1 K1 48.94(5) . 5_667
O2 Mg1 K1 131.06(5) 5_667 5_667
N1 Mg1 K1 90.0 5_667 5_667
N1 Mg1 K1 90.0 . 5_667
K1 Mg1 K1 180.000(16) . 5_667
C3 O1 K1 126.99(3) . 3_545
C3 O1 K1 126.99(3) . 7_557
K1 O1 K1 106.01(5) 3_545 7_557
Mg1 O2 K1 98.11(6) . 5_667
Mg1 O3 K1 102.65(7) . 5_667
C1 O5 K1 148.16(10) . .
C4 O4 K1 126.07(3) . .
C4 O4 K1 126.07(3) . 5_566
K1 O4 K1 107.86(6) . 5_566
C1 N1 C1 118.71(19) . 2_657
C1 N1 Mg1 120.64(9) . .
C1 N1 Mg1 120.64(9) 2_657 .
C2 N2 C2 118.89(19) 2_556 .
C3 N3 C1 124.50(14) . .
C4 N4 C2 123.94(14) . .
O5 C1 N1 122.74(15) . .
O5 C1 N3 117.84(13) . .
N1 C1 N3 119.43(13) . .
O6 C2 N2 121.97(16) . .
O6 C2 N4 118.25(14) . .
N2 C2 N4 119.78(14) . .
O1 C3 N3 123.29(10) . 2_657
O1 C3 N3 123.29(10) . .
N3 C3 N3 113.4(2) 2_657 .
O4 C4 N4 123.18(10) . .
O4 C4 N4 123.18(10) . 2_556
N4 C4 N4 113.6(2) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O3 2.8007(18) 5_667
K1 O1 2.8459(11) 3_455
K1 O1 2.8459(11) 7_557
K1 O5 2.8796(12) 6_565
K1 O5 2.8796(12) .
K1 O4 2.8939(11) .
K1 O4 2.8939(11) 5_566
K1 O2 2.9393(18) 5_667
K1 Mg1 3.8592(5) .
K1 K1 4.5461(10) 5_567
K1 K1 4.6782(12) 5_566
Mg1 O3 2.1117(18) .
Mg1 O3 2.1117(18) 5_667
Mg1 O2 2.1203(17) .
Mg1 O2 2.1203(17) 5_667
Mg1 N1 2.2281(18) 5_667
Mg1 N1 2.2281(18) .
Mg1 K1 3.8592(5) 5_667
O1 C3 1.218(3) .
O1 K1 2.8459(11) 3_545
O1 K1 2.8459(11) 7_557
O2 K1 2.9393(18) 5_667
O3 K1 2.8007(18) 5_667
O5 C1 1.2347(19) .
O4 C4 1.217(3) .
O4 K1 2.8939(11) 5_566
O6 C2 1.2440(19) .
N1 C1 1.3601(17) .
N1 C1 1.3601(17) 2_657
N2 C2 1.3510(18) 2_556
N2 C2 1.3510(18) .
N3 C3 1.3648(18) .
N3 C1 1.385(2) .
N4 C4 1.3679(18) .
N4 C2 1.382(2) .
C3 N3 1.3648(18) 2_657
C4 N4 1.3679(18) 2_556
