#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/94/7019421.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_7019421
loop_
_publ_author_name
'Senchyk, Ganna A.'
'Lysenko, Andrey B.'
'Boldog, Ishtvan'
'Rusanov, Eduard B.'
'Chernega, Alexander N.'
'Krautscheid, Harald'
'Domasevitch, Konstantin V.'
_publ_section_title
;
 1,2,4-Triazole functionalized adamantanes: a new library of polydentate
 tectons for designing structures of coordination polymers.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8675
_journal_page_last               8689
_journal_paper_doi               10.1039/c2dt30362k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         '(C32 H38 Cd N18), 2(N O3), 6(H2 O)'
_chemical_formula_sum            'C32 H50 Cd N20 O12'
_chemical_formula_weight         1019.32
_chemical_name_common
;bis-(1,3,5-tri(1,2,4-triazol-4-yl)adamantane)cadmium(ii)
Nitrate Hexahydrate
;
_chemical_name_systematic
;
bis-[1,3,5-tri(1,2,4-triazol-4-yl)adamantane]cadmium(II)
Nitrate Hexahydrate
;
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.5603(2)
_cell_length_b                   11.5603(2)
_cell_length_c                   53.0233(19)
_cell_measurement_reflns_used    11430
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.17
_cell_volume                     6136.7(3)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       'ω scans'
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            11430
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.9578
_exptl_absorpt_correction_T_min  0.8753
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1408
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0304
_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)+(0.0462P)²+12.1670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                1190
_reflns_number_total             1408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30362k.txt
_cod_data_source_block           (4)
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7019421
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.0000 0.0000 0.01670(15) Uani 1 6 d S . .
N1 N 0.1440(2) 0.1891(2) 0.02383(4) 0.0235(4) Uani 1 1 d . . .
N2 N 0.2693(2) 0.2127(2) 0.03025(4) 0.0300(5) Uani 1 1 d . . .
N3 N 0.25643(19) 0.39234(19) 0.03835(3) 0.0203(4) Uani 1 1 d . . .
C1 C 0.1387(2) 0.2966(3) 0.02900(5) 0.0246(5) Uani 1 1 d . . .
H1 H 0.0641 0.3059 0.0266 0.030 Uiso 1 1 calc R . .
C2 C 0.3331(3) 0.3339(3) 0.03903(6) 0.0321(6) Uani 1 1 d . . .
H2 H 0.4204 0.3754 0.0450 0.039 Uiso 1 1 calc R . .
C3 C 0.2937(2) 0.5276(2) 0.04769(4) 0.0196(5) Uani 1 1 d . . .
C4 C 0.4337(2) 0.6269(2) 0.03785(4) 0.0209(5) Uani 1 1 d . . .
H4A H 0.4975 0.6016 0.0437 0.025 Uiso 1 1 calc R . .
H4B H 0.4340 0.6269 0.0196 0.025 Uiso 1 1 calc R . .
C5 C 0.2933(3) 0.5266(2) 0.07664(4) 0.0235(5) Uani 1 1 d . . .
H5A H 0.2050 0.4628 0.0828 0.028 Uiso 1 1 calc R . .
H5B H 0.3558 0.5004 0.0828 0.028 Uiso 1 1 calc R . .
C6 C 0.3333 0.6667 0.08621(7) 0.0236(8) Uani 1 3 d S . .
H6 H 0.3333 0.6667 0.1047 0.028 Uiso 1 3 calc SR . .
N4 N -0.1481(7) 0.3036(7) 0.07557(16) 0.0742(17) Uani 0.3333 1 d PDU . 1
O1 O -0.0513(8) 0.3455(12) 0.08899(17) 0.078(2) Uani 0.3333 1 d PDU . 1
O2 O -0.1305(9) 0.3475(9) 0.05370(15) 0.077(2) Uani 0.3333 1 d PDU . 1
O3 O -0.2600(7) 0.2218(8) 0.08216(16) 0.0706(18) Uani 0.3333 1 d PDU . 1
O1W O -0.1336(5) 0.3317(5) 0.02889(12) 0.0687(14) Uani 0.50 1 d PU A 2
O2W O -0.2791(8) 0.3329(11) 0.02556(17) 0.077(2) Uani 0.3333 1 d PU . 2
O3W O -0.0939(12) 0.3398(14) 0.0636(3) 0.038(3) Uani 0.1667 1 d P B 2
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'
Cd Cd -0.8075 1.2024 '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
N1 Cd1 N1 86.27(7) 19 2
N1 Cd1 N1 180.00(12) 19 .
N1 Cd1 N1 93.73(7) 2 .
N1 Cd1 N1 93.73(7) 19 20
N1 Cd1 N1 180.00(8) 2 20
N1 Cd1 N1 86.27(7) . 20
N1 Cd1 N1 93.73(7) 19 21
N1 Cd1 N1 86.27(7) 2 21
N1 Cd1 N1 86.27(7) . 21
N1 Cd1 N1 93.73(7) 20 21
N1 Cd1 N1 86.27(7) 19 3
N1 Cd1 N1 93.73(7) 2 3
N1 Cd1 N1 93.73(7) . 3
N1 Cd1 N1 86.27(7) 20 3
N1 Cd1 N1 180.00(11) 21 3
C1 N1 N2 107.8(2) . .
C1 N1 Cd1 130.71(17) . .
N2 N1 Cd1 120.23(14) . .
C2 N2 N1 106.0(2) . .
C1 N3 C2 104.1(2) . .
C1 N3 C3 129.1(2) . .
C2 N3 C3 126.72(19) . .
N1 C1 N3 110.6(2) . .
N1 C1 H1 124.7 . .
N3 C1 H1 124.7 . .
N2 C2 N3 111.5(2) . .
N2 C2 H2 124.2 . .
N3 C2 H2 124.2 . .
N3 C3 C4 109.37(18) . 3_565
N3 C3 C4 108.48(19) . .
C4 C3 C4 109.7(2) 3_565 .
N3 C3 C5 109.14(18) . .
C4 C3 C5 110.08(19) 3_565 .
C4 C3 C5 110.09(19) . .
C3 C4 C3 108.4(2) 2_665 .
C3 C4 H4A 110.0 2_665 .
C3 C4 H4A 110.0 . .
C3 C4 H4B 110.0 2_665 .
C3 C4 H4B 110.0 . .
H4A C4 H4B 108.4 . .
C6 C5 C3 109.0(2) . .
C6 C5 H5A 109.9 . .
C3 C5 H5A 109.9 . .
C6 C5 H5B 109.9 . .
C3 C5 H5B 109.9 . .
H5A C5 H5B 108.3 . .
C5 C6 C5 109.59(17) 3_565 2_665
C5 C6 C5 109.59(17) 3_565 .
C5 C6 C5 109.59(16) 2_665 .
C5 C6 H6 109.4 3_565 .
C5 C6 H6 109.4 2_665 .
C5 C6 H6 109.4 . .
O1 N4 O3 123.9(7) . .
O1 N4 O2 117.2(7) . .
O3 N4 O2 118.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.347(2) 19
Cd1 N1 2.347(2) 2
Cd1 N1 2.347(2) .
Cd1 N1 2.347(2) 20
Cd1 N1 2.347(2) 21
Cd1 N1 2.347(2) 3
N1 C1 1.302(3) .
N1 N2 1.376(3) .
N2 C2 1.300(3) .
N3 C1 1.348(3) .
N3 C2 1.357(3) .
N3 C3 1.484(3) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.530(3) 3_565
C3 C4 1.534(3) .
C3 C5 1.535(3) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.531(3) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C5 1.531(3) 3_565
C6 C5 1.531(3) 2_665
C6 H6 0.9800 .
N4 O1 1.205(6) .
N4 O3 1.211(6) .
N4 O2 1.241(6) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Cd1 N1 C1 -55.7(3) 2 .
N1 Cd1 N1 C1 124.3(3) 20 .
N1 Cd1 N1 C1 30.3(2) 21 .
N1 Cd1 N1 C1 -149.7(2) 3 .
N1 Cd1 N1 N2 138.89(15) 2 .
N1 Cd1 N1 N2 -41.11(15) 20 .
N1 Cd1 N1 N2 -135.1(2) 21 .
N1 Cd1 N1 N2 44.9(2) 3 .
C1 N1 N2 C2 0.1(3) . .
Cd1 N1 N2 C2 168.50(18) . .
N2 N1 C1 N3 0.8(3) . .
Cd1 N1 C1 N3 -165.94(15) . .
C2 N3 C1 N1 -1.3(3) . .
C3 N3 C1 N1 -177.2(2) . .
N1 N2 C2 N3 -1.0(3) . .
C1 N3 C2 N2 1.4(3) . .
C3 N3 C2 N2 177.4(2) . .
C1 N3 C3 C4 -18.1(3) . 3_565
C2 N3 C3 C4 166.9(2) . 3_565
C1 N3 C3 C4 -137.7(2) . .
C2 N3 C3 C4 47.3(3) . .
C1 N3 C3 C5 102.4(3) . .
C2 N3 C3 C5 -72.6(3) . .
N3 C3 C4 C3 -179.50(15) . 2_665
C4 C3 C4 C3 61.1(3) 3_565 2_665
C5 C3 C4 C3 -60.1(2) . 2_665
N3 C3 C5 C6 179.34(15) . .
C4 C3 C5 C6 -60.6(2) 3_565 .
C4 C3 C5 C6 60.4(2) . .
C3 C5 C6 C5 60.2(2) . 3_565
C3 C5 C6 C5 -60.1(2) . 2_665
