#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:06:11 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233218 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/56/7235677.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_7235677
loop_
_publ_author_name
'Xu, Yao Yao'
'Wu, Xiang Xia'
'Wang, You You'
'Su, Xiu Mei'
'Liu, Shi Xin'
'Zhu, Zhao Zhou'
'Ding, Bin'
'Wang, Ying'
'Huo, Jian Zhong'
'Du, Gui Xiang'
_publ_section_title
;
 Hydrothermal syntheses of a series of cluster-based micro-porous
 luminescent cadmium(ii) metal--organic frameworks with
 4-amino-benzene-1,2,4-triazole: topological diversity, gas absorption and
 photo-luminescent characterization
;
_journal_issue                   48
_journal_name_full               'RSC Advances'
_journal_page_first              25172
_journal_paper_doi               10.1039/c4ra03077j
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C16 H16 Br4 Cd2 N8, 1.05(H2 O)'
_chemical_formula_sum            'C16 H16 Br4 Cd2 N8 O1.05'
_chemical_formula_weight         881.55
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 99.161(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.460(10)
_cell_length_b                   8.626(2)
_cell_length_c                   14.826(4)
_cell_measurement_reflns_used    1055
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.17
_cell_measurement_theta_min      2.42
_cell_volume                     4856(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0921
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14143
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    8.360
_exptl_absorpt_correction_T_max  0.5544
_exptl_absorpt_correction_T_min  0.4886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_density_diffrn    2.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3299
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0529
_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)+(0.0124P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                2741
_reflns_number_total             4589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra03077j2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7235677
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Br1 Br 0.78575(3) 1.25999(10) 0.19311(7) 0.0280(3) Uani 1 1 d .
Br2 Br 0.78330(3) 1.45387(11) 0.43673(7) 0.0343(3) Uani 1 1 d .
Br3 Br 0.46420(3) 0.99405(12) 0.32580(7) 0.0364(3) Uani 1 1 d .
Br4 Br 0.46611(3) 0.54460(12) 0.34212(8) 0.0385(3) Uani 1 1 d .
C1 C 0.6237(2) 1.2359(9) 0.3667(7) 0.026(2) Uani 1 1 d .
C2 C 0.5941(3) 1.2965(10) 0.3125(6) 0.025(2) Uani 1 1 d .
H2 H 0.5955 1.3378 0.2538 0.030 Uiso 1 1 calc R
C3 C 0.5621(3) 1.2954(10) 0.3461(7) 0.030(3) Uani 1 1 d .
H3 H 0.5416 1.3377 0.3106 0.036 Uiso 1 1 calc R
C4 C 0.5604(3) 1.2333(10) 0.4304(7) 0.031(3) Uani 1 1 d .
C5 C 0.5902(3) 1.1694(11) 0.4836(8) 0.042(3) Uani 1 1 d .
H5 H 0.5887 1.1267 0.5419 0.051 Uiso 1 1 calc R
C6 C 0.6220(3) 1.1687(12) 0.4508(7) 0.040(3) Uani 1 1 d .
H6 H 0.6423 1.1229 0.4854 0.048 Uiso 1 1 calc R
C7 C 0.6765(3) 1.1269(11) 0.3085(8) 0.046(3) Uani 1 1 d .
H7 H 0.6700 1.0210 0.3104 0.056 Uiso 1 1 calc R
C8 C 0.6763(2) 1.3696(10) 0.3163(7) 0.029(3) Uani 1 1 d .
H8 H 0.6695 1.4735 0.3261 0.035 Uiso 1 1 calc R
C9 C 0.6267(3) 0.6369(10) 0.5089(7) 0.027(2) Uani 1 1 d .
C10 C 0.6568(3) 0.6978(12) 0.4847(8) 0.042(3) Uani 1 1 d .
H10 H 0.6552 0.7822 0.4431 0.050 Uiso 1 1 calc R
C11 C 0.6894(3) 0.6372(12) 0.5204(8) 0.047(3) Uani 1 1 d .
H11 H 0.7102 0.6854 0.5072 0.056 Uiso 1 1 calc R
C12 C 0.6917(3) 0.5080(10) 0.5747(7) 0.026(2) Uani 1 1 d .
C13 C 0.6615(3) 0.4458(11) 0.5996(7) 0.039(3) Uani 1 1 d .
H13 H 0.6630 0.3584 0.6390 0.047 Uiso 1 1 calc R
C14 C 0.6292(3) 0.5112(11) 0.5670(8) 0.043(3) Uani 1 1 d .
H14 H 0.6084 0.4692 0.5847 0.052 Uiso 1 1 calc R
C15 C 0.5715(3) 0.7860(11) 0.5165(7) 0.037(3) Uani 1 1 d .
H15 H 0.5767 0.8143 0.5791 0.045 Uiso 1 1 calc R
C16 C 0.5755(3) 0.6949(11) 0.3857(7) 0.038(3) Uani 1 1 d .
H16 H 0.5839 0.6440 0.3366 0.045 Uiso 1 1 calc R
Cd1 Cd 0.5000 0.75693(11) 0.2500 0.0261(3) Uani 1 2 d S
Cd2 Cd 0.751621(17) 1.50361(7) 0.26597(5) 0.02283(19) Uani 1 1 d .
Cd3 Cd 0.5000 1.0000 0.5000 0.0274(3) Uani 1 2 d S
N1 N 0.7044(2) 1.3324(8) 0.2858(6) 0.026(2) Uani 1 1 d .
N2 N 0.7051(2) 1.1742(8) 0.2822(6) 0.026(2) Uani 1 1 d .
N3 N 0.6572(2) 1.2440(8) 0.3328(6) 0.027(2) Uani 1 1 d .
N4 N 0.5279(2) 1.2329(8) 0.4660(6) 0.031(2) Uani 1 1 d .
H4A H 0.5118 1.2867 0.4250 0.037 Uiso 1 1 calc R
H4B H 0.5315 1.2905 0.5189 0.037 Uiso 1 1 calc R
N5 N 0.5457(2) 0.7692(8) 0.3782(6) 0.027(2) Uani 1 1 d .
N6 N 0.5428(2) 0.8253(9) 0.4616(6) 0.027(2) Uani 1 1 d .
N7 N 0.5929(2) 0.6995(8) 0.4721(6) 0.025(2) Uani 1 1 d .
N8 N 0.7251(2) 0.4405(8) 0.6096(5) 0.028(2) Uani 1 1 d .
H8A H 0.7408 0.4709 0.5722 0.033 Uiso 1 1 calc R
H8B H 0.7227 0.3347 0.6040 0.033 Uiso 1 1 calc R
O1 O 0.8623(6) 0.442(2) 0.8646(16) 0.096(12) Uiso 0.42(2) 1 d P
O2 O 0.8859(6) 0.673(2) 0.7642(15) 0.160(13) Uiso 0.63(3) 1 d P
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'
Br Br -0.2901 2.4595 '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
Cd2 Br1 Cd2 103.03(4) 4_645 .
Cd3 Br3 Cd1 100.81(3) . .
C6 C1 C2 121.9(10) . .
C6 C1 N3 120.0(9) . .
C2 C1 N3 118.1(9) . .
C1 C2 C3 118.5(9) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C4 C3 C2 120.0(9) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 121.0(10) . .
C3 C4 N4 120.5(9) . .
C5 C4 N4 118.5(9) . .
C6 C5 C4 119.6(10) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C5 C6 C1 118.9(9) . .
C5 C6 H6 120.5 . .
C1 C6 H6 120.5 . .
N2 C7 N3 112.4(8) . .
N2 C7 H7 123.8 . .
N3 C7 H7 123.8 . .
N1 C8 N3 112.2(8) . .
N1 C8 H8 123.9 . .
N3 C8 H8 123.9 . .
C10 C9 C14 119.3(9) . .
C10 C9 N7 120.6(9) . .
C14 C9 N7 120.1(9) . .
C9 C10 C11 120.4(10) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C12 C11 C10 120.3(10) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C11 C12 C13 119.5(9) . .
C11 C12 N8 121.1(9) . .
C13 C12 N8 119.3(9) . .
C14 C13 C12 119.8(9) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C9 C14 C13 120.5(10) . .
C9 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
N6 C15 N7 110.9(9) . .
N6 C15 H15 124.5 . .
N7 C15 H15 124.5 . .
N5 C16 N7 111.3(9) . .
N5 C16 H16 124.4 . .
N7 C16 H16 124.4 . .
N5 Cd1 N5 174.9(3) 2_655 .
N5 Cd1 Br4 88.93(19) 2_655 2_655
N5 Cd1 Br4 94.5(2) . 2_655
N5 Cd1 Br4 94.5(2) 2_655 .
N5 Cd1 Br4 88.93(19) . .
Br4 Cd1 Br4 95.96(6) 2_655 .
N5 Cd1 Br3 86.55(18) 2_655 .
N5 Cd1 Br3 89.7(2) . .
Br4 Cd1 Br3 173.45(4) 2_655 .
Br4 Cd1 Br3 89.13(4) . .
N5 Cd1 Br3 89.7(2) 2_655 2_655
N5 Cd1 Br3 86.55(18) . 2_655
Br4 Cd1 Br3 89.13(4) 2_655 2_655
Br4 Cd1 Br3 173.45(4) . 2_655
Br3 Cd1 Br3 86.11(6) . 2_655
N1 Cd2 N2 169.9(3) . 4_655
N1 Cd2 N8 91.6(3) . 6_575
N2 Cd2 N8 78.5(3) 4_655 6_575
N1 Cd2 Br2 91.4(2) . .
N2 Cd2 Br2 98.4(2) 4_655 .
N8 Cd2 Br2 176.96(17) 6_575 .
N1 Cd2 Br1 92.06(18) . 4_655
N2 Cd2 Br1 89.10(18) 4_655 4_655
N8 Cd2 Br1 84.05(17) 6_575 4_655
Br2 Cd2 Br1 95.49(4) . 4_655
N1 Cd2 Br1 89.74(18) . .
N2 Cd2 Br1 87.44(18) 4_655 .
N8 Cd2 Br1 86.09(18) 6_575 .
Br2 Cd2 Br1 94.28(4) . .
Br1 Cd2 Br1 170.02(3) 4_655 .
N6 Cd3 N6 179.999(2) . 5_676
N6 Cd3 N4 97.6(3) . .
N6 Cd3 N4 82.4(3) 5_676 .
N6 Cd3 N4 82.4(3) . 5_676
N6 Cd3 N4 97.6(3) 5_676 5_676
N4 Cd3 N4 179.998(1) . 5_676
N6 Cd3 Br3 91.49(19) . .
N6 Cd3 Br3 88.51(19) 5_676 .
N4 Cd3 Br3 89.5(2) . .
N4 Cd3 Br3 90.5(2) 5_676 .
N6 Cd3 Br3 88.51(19) . 5_676
N6 Cd3 Br3 91.49(19) 5_676 5_676
N4 Cd3 Br3 90.5(2) . 5_676
N4 Cd3 Br3 89.5(2) 5_676 5_676
Br3 Cd3 Br3 179.999(1) . 5_676
C8 N1 N2 106.7(7) . .
C8 N1 Cd2 126.1(6) . .
N2 N1 Cd2 126.3(6) . .
C7 N2 N1 106.3(8) . .
C7 N2 Cd2 123.9(6) . 4_645
N1 N2 Cd2 129.7(6) . 4_645
C7 N3 C8 102.4(8) . .
C7 N3 C1 128.1(8) . .
C8 N3 C1 129.5(8) . .
C4 N4 Cd3 122.1(5) . .
C4 N4 H4A 106.8 . .
Cd3 N4 H4A 106.8 . .
C4 N4 H4B 106.8 . .
Cd3 N4 H4B 106.8 . .
H4A N4 H4B 106.7 . .
C16 N5 N6 107.3(8) . .
C16 N5 Cd1 125.1(7) . .
N6 N5 Cd1 126.2(6) . .
C15 N6 N5 107.0(8) . .
C15 N6 Cd3 124.5(7) . .
N5 N6 Cd3 127.7(6) . .
C16 N7 C15 103.4(8) . .
C16 N7 C9 129.3(9) . .
C15 N7 C9 127.2(9) . .
C12 N8 Cd2 118.8(6) . 6_576
C12 N8 H8A 107.6 . .
Cd2 N8 H8A 107.6 6_576 .
C12 N8 H8B 107.6 . .
Cd2 N8 H8B 107.6 6_576 .
H8A N8 H8B 107.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cd2 2.7572(13) 4_645
Br1 Cd2 2.7852(13) .
Br2 Cd2 2.6638(14) .
Br3 Cd3 2.7271(12) .
Br3 Cd1 2.7992(13) .
Br4 Cd1 2.7359(13) .
C1 C6 1.386(13) .
C1 C2 1.387(13) .
C1 N3 1.458(11) .
C2 C3 1.398(12) .
C2 H2 0.9500 .
C3 C4 1.371(13) .
C3 H3 0.9500 .
C4 C5 1.397(14) .
C4 N4 1.434(11) .
C5 C6 1.385(13) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 N2 1.289(11) .
C7 N3 1.338(11) .
C7 H7 0.9500 .
C8 N1 1.279(10) .
C8 N3 1.353(10) .
C8 H8 0.9500 .
C9 C10 1.369(13) .
C9 C14 1.379(12) .
C9 N7 1.435(11) .
C10 C11 1.383(14) .
C10 H10 0.9500 .
C11 C12 1.369(13) .
C11 H11 0.9500 .
C12 C13 1.382(13) .
C12 N8 1.428(11) .
C13 C14 1.382(13) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 N6 1.308(12) .
C15 N7 1.355(12) .
C15 H15 0.9500 .
C16 N5 1.302(12) .
C16 N7 1.347(12) .
C16 H16 0.9500 .
Cd1 N5 2.377(8) 2_655
Cd1 N5 2.377(8) .
Cd1 Br4 2.7359(13) 2_655
Cd1 Br3 2.7992(13) 2_655
Cd2 N1 2.394(8) .
Cd2 N2 2.413(7) 4_655
Cd2 N8 2.429(8) 6_575
Cd2 Br1 2.7572(13) 4_655
Cd3 N6 2.367(8) .
Cd3 N6 2.367(8) 5_676
Cd3 N4 2.369(7) .
Cd3 N4 2.369(7) 5_676
Cd3 Br3 2.7271(12) 5_676
N1 N2 1.366(9) .
N2 Cd2 2.413(7) 4_645
N4 H4A 0.9200 .
N4 H4B 0.9200 .
N5 N6 1.349(10) .
N8 Cd2 2.429(8) 6_576
N8 H8A 0.9200 .
N8 H8B 0.9200 .
