#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:11:40 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224200 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/01/7700148.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_7700148
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 H28 Cs2 Mg N12 O22'
_chemical_formula_weight         982.59
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                113.871(3)
_cell_angle_beta                 102.466(2)
_cell_angle_gamma                102.313(2)
_cell_formula_units_Z            1
_cell_length_a                   6.7827(2)
_cell_length_b                   11.4995(3)
_cell_length_c                   11.8268(3)
_cell_measurement_temperature    293(2)
_cell_volume                     775.59(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21393
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    2.480
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             482
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3169
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0275P)²+0.2256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                2944
_reflns_number_total             3169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt01871a2.cif
_cod_data_source_block           exp_3941_pl
_cod_depositor_comments
'Adding full bibliography for 7700146--7700149.cif.'
_cod_original_cell_volume        775.58(4)
_cod_database_code               7700148
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cs1 Cs 0.33094(3) 0.554220(15) 0.169879(15) 0.03378(7) Uani 1 1 d .
Mg1 Mg 0.5000 0.5000 0.5000 0.0211(2) Uani 1 2 d S
C1 C 0.8555(4) 1.1921(2) 0.5533(2) 0.0242(5) Uani 1 1 d .
C2 C 0.8487(4) 1.1887(2) 0.3543(2) 0.0234(5) Uani 1 1 d .
C3 C 0.7325(4) 0.9764(2) 0.3582(2) 0.0271(5) Uani 1 1 d .
C4 C 0.2595(4) 1.0221(2) 0.2424(2) 0.0253(5) Uani 1 1 d .
C5 C 0.1600(4) 0.8072(2) 0.0486(2) 0.0258(5) Uani 1 1 d .
C6 C 0.2618(4) 1.0207(2) 0.0465(2) 0.0269(5) Uani 1 1 d .
N1 N 0.7766(3) 1.05338(19) 0.48899(19) 0.0276(4) Uani 1 1 d .
H1 H 0.7538 1.0127 0.5344 0.033 Uiso 1 1 calc R
N2 N 0.7680(3) 1.04940(19) 0.29286(18) 0.0261(4) Uani 1 1 d .
H2 H 0.7385 1.0062 0.2092 0.031 Uiso 1 1 calc R
N3 N 0.8948(3) 1.25927(19) 0.48500(18) 0.0258(4) Uani 1 1 d .
N4 N 0.2953(3) 1.09073(19) 0.17619(18) 0.0269(4) Uani 1 1 d .
N5 N 0.1900(3) 0.88270(19) 0.17823(18) 0.0272(4) Uani 1 1 d .
H5 H 0.1643 0.8412 0.2225 0.033 Uiso 1 1 calc R
N6 N 0.1941(3) 0.88115(19) -0.01418(19) 0.0285(4) Uani 1 1 d .
H6 H 0.1723 0.8387 -0.0970 0.034 Uiso 1 1 calc R
O1 O 0.6693(4) 0.85366(17) 0.30487(18) 0.0446(5) Uani 1 1 d .
O2 O 0.6381(5) 0.6896(2) 0.0447(3) 0.0660(8) Uani 1 1 d D
O3 O 0.8909(3) 1.25250(17) 0.67335(16) 0.0336(4) Uani 1 1 d .
O4 O 0.1968(3) 0.49785(18) 0.41625(19) 0.0330(4) Uani 1 1 d D
O5 O 0.2911(3) 1.07930(17) 0.36271(16) 0.0348(4) Uani 1 1 d .
O6 O 0.4907(3) 0.37004(18) 0.31499(18) 0.0324(4) Uani 1 1 d D
O7 O 0.8803(3) 1.24519(17) 0.28670(16) 0.0322(4) Uani 1 1 d .
O8 O 0.3647(3) 0.33963(16) 0.52836(17) 0.0277(4) Uani 1 1 d D
O9 O 0.1077(3) 0.68405(17) -0.00441(17) 0.0343(4) Uani 1 1 d .
O10 O 0.2896(4) 1.07699(18) -0.02145(17) 0.0426(5) Uani 1 1 d .
O11 O 0.7702(4) 0.4925(2) 0.2170(2) 0.0450(5) Uani 1 1 d D
H8A H 0.346(6) 0.261(2) 0.475(3) 0.068 Uiso 1 1 d D
H4A H 0.094(5) 0.427(3) 0.376(3) 0.068 Uiso 1 1 d D
H4B H 0.154(6) 0.561(3) 0.446(4) 0.068 Uiso 1 1 d D
H6A H 0.435(6) 0.2876(19) 0.274(3) 0.068 Uiso 1 1 d D
H6B H 0.586(5) 0.383(4) 0.285(4) 0.068 Uiso 1 1 d D
H11A H 0.862(5) 0.570(2) 0.251(4) 0.068 Uiso 1 1 d D
H2A H 0.650(6) 0.744(3) 0.014(4) 0.068 Uiso 1 1 d D
H8B H 0.247(4) 0.341(4) 0.537(4) 0.068 Uiso 1 1 d D
H2B H 0.689(6) 0.736(3) 0.1271(19) 0.068 Uiso 1 1 d D
H11B H 0.794(6) 0.438(3) 0.155(3) 0.068 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'
Cs Cs -0.3680 2.1192 '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'
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'
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
O2 Cs1 O9 66.35(7) 2_665 2_565
O2 Cs1 O3 157.57(7) 2_665 2_676
O9 Cs1 O3 91.97(5) 2_565 2_676
O2 Cs1 O11 61.93(8) 2_665 .
O9 Cs1 O11 120.22(5) 2_565 .
O3 Cs1 O11 139.43(5) 2_676 .
O2 Cs1 O1 124.55(7) 2_665 .
O9 Cs1 O1 158.61(5) 2_565 .
O3 Cs1 O1 74.15(5) 2_676 .
O11 Cs1 O1 79.75(6) . .
O2 Cs1 O8 117.79(7) 2_665 2_666
O9 Cs1 O8 128.55(4) 2_565 2_666
O3 Cs1 O8 79.70(5) 2_676 2_666
O11 Cs1 O8 61.30(5) . 2_666
O1 Cs1 O8 65.89(4) . 2_666
O2 Cs1 O2 77.54(7) 2_665 .
O9 Cs1 O2 124.53(6) 2_565 .
O3 Cs1 O2 113.09(5) 2_676 .
O11 Cs1 O2 70.33(7) . .
O1 Cs1 O2 51.41(5) . .
O8 Cs1 O2 104.96(6) 2_666 .
O2 Cs1 O9 100.37(6) 2_665 .
O9 Cs1 O9 81.99(4) 2_565 .
O3 Cs1 O9 69.49(4) 2_676 .
O11 Cs1 O9 134.03(5) . .
O1 Cs1 O9 77.95(5) . .
O8 Cs1 O9 137.65(4) 2_666 .
O2 Cs1 O9 64.28(7) . .
O2 Cs1 O6 74.00(6) 2_665 .
O9 Cs1 O6 88.42(4) 2_565 .
O3 Cs1 O6 112.79(4) 2_676 .
O11 Cs1 O6 50.62(5) . .
O1 Cs1 O6 111.78(5) . .
O8 Cs1 O6 51.08(4) 2_666 .
O2 Cs1 O6 120.93(6) . .
O9 Cs1 O6 170.26(4) . .
O2 Cs1 O4 114.01(5) 2_665 .
O9 Cs1 O4 79.25(4) 2_565 .
O3 Cs1 O4 64.52(4) 2_676 .
O11 Cs1 O4 95.83(5) . .
O1 Cs1 O4 108.00(4) . .
O8 Cs1 O4 51.19(4) 2_666 .
O2 Cs1 O4 155.99(6) . .
O9 Cs1 O4 129.20(4) . .
O6 Cs1 O4 49.66(4) . .
O2 Cs1 Mg1 103.69(5) 2_665 .
O9 Cs1 Mg1 99.89(3) 2_565 .
O3 Cs1 Mg1 84.97(3) 2_676 .
O11 Cs1 Mg1 66.85(4) . .
O1 Cs1 Mg1 95.11(3) . .
O8 Cs1 Mg1 29.31(3) 2_666 .
O2 Cs1 Mg1 129.55(6) . .
O9 Cs1 Mg1 154.46(3) . .
O6 Cs1 Mg1 29.70(3) . .
O4 Cs1 Mg1 29.82(3) . .
O2 Cs1 Cs1 82.13(6) 2_665 2_565
O9 Cs1 Cs1 42.22(3) 2_565 2_565
O3 Cs1 Cs1 77.56(3) 2_676 2_565
O11 Cs1 Cs1 142.82(4) . 2_565
O1 Cs1 Cs1 117.37(4) . 2_565
O8 Cs1 Cs1 154.69(3) 2_666 2_565
O2 Cs1 Cs1 94.11(6) . 2_565
O9 Cs1 Cs1 39.77(3) . 2_565
O6 Cs1 Cs1 130.62(3) . 2_565
O4 Cs1 Cs1 107.97(3) . 2_565
Mg1 Cs1 Cs1 136.321(6) . 2_565
O2 Cs1 H6B 67.0(6) 2_665 .
O9 Cs1 H6B 96.0(6) 2_565 .
O3 Cs1 H6B 123.8(5) 2_676 .
O11 Cs1 H6B 37.1(4) . .
O1 Cs1 H6B 105.3(6) . .
O8 Cs1 H6B 52.7(7) 2_666 .
O2 Cs1 H6B 107.3(3) . .
O9 Cs1 H6B 166.7(5) . .
O6 Cs1 H6B 13.8(3) . .
O4 Cs1 H6B 62.7(4) . .
Mg1 Cs1 H6B 38.8(5) . .
Cs1 Cs1 H6B 136.7(7) 2_565 .
O2 Cs1 H11A 72.3(5) 2_665 .
O9 Cs1 H11A 133.7(4) 2_565 .
O3 Cs1 H11A 130.0(5) 2_676 .
O11 Cs1 H11A 13.7(4) . .
O1 Cs1 H11A 66.1(4) . .
O8 Cs1 H11A 57.3(6) 2_666 .
O2 Cs1 H11A 62.2(6) . .
O9 Cs1 H11A 126.3(6) . .
O6 Cs1 H11A 60.2(5) . .
O4 Cs1 H11A 100.0(6) . .
Mg1 Cs1 H11A 70.2(6) . .
Cs1 Cs1 H11A 148.0(6) 2_565 .
H6B Cs1 H11A 47.5(6) . .
O2 Cs1 H2B 88.6(6) 2_665 .
O9 Cs1 H2B 139.2(4) 2_565 .
O3 Cs1 H2B 105.8(7) 2_676 .
O11 Cs1 H2B 66.8(7) . .
O1 Cs1 H2B 37.6(5) . .
O8 Cs1 H2B 91.2(4) 2_666 .
O2 Cs1 H2B 14.8(3) . .
O9 Cs1 H2B 71.0(7) . .
O6 Cs1 H2B 116.1(7) . .
O4 Cs1 H2B 141.5(4) . .
Mg1 Cs1 H2B 117.7(5) . .
Cs1 Cs1 H2B 105.6(5) 2_565 .
H6B Cs1 H2B 103.4(8) . .
H11A Cs1 H2B 56.0(8) . .
O8 Mg1 O8 180.0 2_666 .
O8 Mg1 O6 91.29(7) 2_666 2_666
O8 Mg1 O6 88.71(7) . 2_666
O8 Mg1 O6 88.71(7) 2_666 .
O8 Mg1 O6 91.29(7) . .
O6 Mg1 O6 180.0 2_666 .
O8 Mg1 O4 89.95(7) 2_666 2_666
O8 Mg1 O4 90.05(7) . 2_666
O6 Mg1 O4 89.04(8) 2_666 2_666
O6 Mg1 O4 90.96(8) . 2_666
O8 Mg1 O4 90.05(7) 2_666 .
O8 Mg1 O4 89.95(7) . .
O6 Mg1 O4 90.96(8) 2_666 .
O6 Mg1 O4 89.04(8) . .
O4 Mg1 O4 180.000(1) 2_666 .
O8 Mg1 Cs1 50.84(5) 2_666 .
O8 Mg1 Cs1 129.16(5) . .
O6 Mg1 Cs1 124.91(5) 2_666 .
O6 Mg1 Cs1 55.09(5) . .
O4 Mg1 Cs1 123.16(6) 2_666 .
O4 Mg1 Cs1 56.84(5) . .
O8 Mg1 Cs1 129.16(5) 2_666 2_666
O8 Mg1 Cs1 50.84(5) . 2_666
O6 Mg1 Cs1 55.09(5) 2_666 2_666
O6 Mg1 Cs1 124.91(5) . 2_666
O4 Mg1 Cs1 56.84(6) 2_666 2_666
O4 Mg1 Cs1 123.16(5) . 2_666
Cs1 Mg1 Cs1 180.0 . 2_666
O3 C1 N3 121.7(2) . .
O3 C1 N1 118.8(2) . .
N3 C1 N1 119.5(2) . .
O7 C2 N3 121.9(2) . .
O7 C2 N2 118.4(2) . .
N3 C2 N2 119.66(19) . .
O1 C3 N1 122.6(2) . .
O1 C3 N2 123.4(2) . .
N1 C3 N2 114.1(2) . .
O5 C4 N4 122.5(2) . .
O5 C4 N5 117.3(2) . .
N4 C4 N5 120.1(2) . .
O9 C5 N6 123.9(2) . .
O9 C5 N5 122.4(2) . .
N6 C5 N5 113.8(2) . .
O10 C6 N4 122.4(2) . .
O10 C6 N6 118.0(2) . .
N4 C6 N6 119.6(2) . .
C3 N1 C1 124.12(19) . .
C3 N1 H1 117.9 . .
C1 N1 H1 117.9 . .
C3 N2 C2 123.42(19) . .
C3 N2 H2 118.3 . .
C2 N2 H2 118.3 . .
C2 N3 C1 119.17(19) . .
C4 N4 C6 118.64(19) . .
C5 N5 C4 123.68(19) . .
C5 N5 H5 118.2 . .
C4 N5 H5 118.2 . .
C5 N6 C6 124.1(2) . .
C5 N6 H6 117.9 . .
C6 N6 H6 117.9 . .
C3 O1 Cs1 157.27(19) . .
Cs1 O2 Cs1 102.46(7) 2_665 .
Cs1 O2 H2A 102(3) 2_665 .
Cs1 O2 H2A 142(3) . .
Cs1 O2 H2B 139(3) 2_665 .
Cs1 O2 H2B 72(3) . .
H2A O2 H2B 107(4) . .
C1 O3 Cs1 129.57(16) . 2_676
Mg1 O4 Cs1 93.34(6) . .
Mg1 O4 H4A 121(3) . .
Cs1 O4 H4A 104(3) . .
Mg1 O4 H4B 124(3) . .
Cs1 O4 H4B 98(3) . .
H4A O4 H4B 109(4) . .
Mg1 O6 Cs1 95.21(6) . .
Mg1 O6 H6A 128(3) . .
Cs1 O6 H6A 118(3) . .
Mg1 O6 H6B 124(3) . .
Cs1 O6 H6B 79(3) . .
H6A O6 H6B 102(4) . .
Mg1 O8 Cs1 99.86(6) . 2_666
Mg1 O8 H8A 121(3) . .
Cs1 O8 H8A 116(3) 2_666 .
Mg1 O8 H8B 110(3) . .
Cs1 O8 H8B 102(3) 2_666 .
H8A O8 H8B 107(4) . .
C5 O9 Cs1 134.44(16) . 2_565
C5 O9 Cs1 116.40(15) . .
Cs1 O9 Cs1 98.01(4) 2_565 .
Cs1 O11 H11A 102(3) . .
Cs1 O11 H11B 120(3) . .
H11A O11 H11B 111(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 O2 3.012(2) 2_665
Cs1 O9 3.1396(19) 2_565
Cs1 O3 3.1521(18) 2_676
Cs1 O11 3.193(2) .
Cs1 O1 3.2048(18) .
Cs1 O8 3.2723(17) 2_666
Cs1 O2 3.282(2) .
Cs1 O9 3.2983(18) .
Cs1 O6 3.4240(19) .
Cs1 O4 3.487(2) .
Cs1 Mg1 4.15805(18) .
Cs1 Cs1 4.8605(4) 2_565
Cs1 H6B 3.36(4) .
Cs1 H11A 3.47(4) .
Cs1 H2B 3.12(4) .
Mg1 O8 2.0658(16) 2_666
Mg1 O8 2.0658(16) .
Mg1 O6 2.0687(17) 2_666
Mg1 O6 2.0687(17) .
Mg1 O4 2.0711(18) 2_666
Mg1 O4 2.0711(18) .
Mg1 Cs1 4.15805(18) 2_666
C1 O3 1.241(3) .
C1 N3 1.353(3) .
C1 N1 1.374(3) .
C2 O7 1.242(3) .
C2 N3 1.347(3) .
C2 N2 1.380(3) .
C3 O1 1.216(3) .
C3 N1 1.358(3) .
C3 N2 1.371(3) .
C4 O5 1.247(3) .
C4 N4 1.339(3) .
C4 N5 1.381(3) .
C5 O9 1.223(3) .
C5 N6 1.353(3) .
C5 N5 1.363(3) .
C6 O10 1.239(3) .
C6 N4 1.351(3) .
C6 N6 1.383(3) .
N1 H1 0.8600 .
N2 H2 0.8600 .
N5 H5 0.8600 .
N6 H6 0.8600 .
O2 Cs1 3.012(2) 2_665
O2 H2A 0.838(18) .
O2 H2B 0.841(19) .
O3 Cs1 3.1521(18) 2_676
O4 H4A 0.824(19) .
O4 H4B 0.817(19) .
O6 H6A 0.820(19) .
O6 H6B 0.815(19) .
O8 Cs1 3.2723(17) 2_666
O8 H8A 0.829(19) .
O8 H8B 0.828(19) .
O9 Cs1 3.1396(18) 2_565
O11 H11A 0.838(19) .
O11 H11B 0.829(19) .
