#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:58:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179087 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/49/4304969.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_4304969
loop_
_publ_author_name
'Rui-Bo Zhang'
'Zhao-Ji Li'
'Ye-Yan Qin'
'Jian-Kai Cheng'
'Jian Zhang'
'Yuan-Gen Yao'
_publ_contact_author_address
;
The State Key Laboratory of Structure Chemistry, 
Fujian Institute of Research on the Structure of Matter, 
the Chinese Academy of Sciences,
Fuzhou, Fujian, 350002
P. R. China
;
_publ_contact_author_email       yyg@fjirsm.ac.cn
_publ_contact_author_fax         86-591-83714946
_publ_contact_author_name        'Yuan-Gen Yao'
_publ_contact_author_phone       86-591-83711523
_publ_section_title
;
Synthesis, Structure, and Physical Properties of a New Anions-Controlled
Cd(II)-Guanazole (3,5-Diamino-1,2,4-triazole) Hybrid Family
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4861
_journal_page_last               4876
_journal_paper_doi               10.1021/ic8001042
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C8 H18 Br4 Cd5 N20 O2'
_chemical_formula_sum            'C8 H18 Br4 Cd5 N20 O2'
_chemical_formula_weight         1308.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.642(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.285(3)
_cell_length_b                   10.399(4)
_cell_length_c                   14.001(5)
_cell_measurement_reflns_used    3623
_cell_measurement_temperature    294.1500
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      2.2041
_cell_volume                     1345.3(8)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294.1500
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       dtprofit.ref
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3234
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.2041
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.880
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    3.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.3800
_exptl_crystal_size_mid          0.0300
_exptl_crystal_size_min          0.0200
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3064
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0251P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                2666
_reflns_number_total             3064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8001042-file004_4.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304969
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -1.0000 -0.5000 -0.5000 0.01503(8) Uani 1 2 d S . .
Cd2 Cd -0.80923(3) -0.82631(2) -0.482582(19) 0.01733(7) Uani 1 1 d . . .
Cd3 Cd -0.46824(3) -0.95411(2) -0.381453(18) 0.01813(7) Uani 1 1 d . . .
Br2 Br -0.73943(4) -1.03123(3) -0.35143(3) 0.02325(9) Uani 1 1 d . . .
Br1 Br -0.85923(5) -0.65299(3) -0.63136(3) 0.02504(9) Uani 1 1 d . . .
N1 N -0.3621(3) -1.0366(3) -0.2383(2) 0.0164(6) Uani 1 1 d . . .
N5 N -0.2442(4) -0.8421(3) -0.1820(2) 0.0277(8) Uani 1 1 d . . .
H5A H -0.1873 -0.8038 -0.1388 0.033 Uiso 1 1 calc R . .
H5B H -0.2876 -0.7988 -0.2286 0.033 Uiso 1 1 calc R . .
C2 C -0.2655(4) -0.9719(3) -0.1764(2) 0.0164(7) Uani 1 1 d . . .
O1 O -0.5826(3) -0.8753(2) -0.52132(17) 0.0182(5) Uani 1 1 d D . .
H1W H -0.543(4) -0.811(2) -0.533(3) 0.022 Uiso 1 1 d D . .
N6 N -1.0414(3) -0.8062(3) -0.4443(2) 0.0160(6) Uani 1 1 d . . .
C4 C -1.1347(4) -0.8859(3) -0.4117(2) 0.0141(7) Uani 1 1 d . . .
N8 N -1.2676(3) -0.8337(3) -0.4042(2) 0.0158(6) Uani 1 1 d . . .
N10 N -1.1058(4) -1.0157(3) -0.3913(2) 0.0188(6) Uani 1 1 d . . .
C3 C -1.2498(4) -0.7119(3) -0.4364(2) 0.0176(7) Uani 1 1 d . . .
N9 N -1.3610(3) -0.6249(3) -0.4467(3) 0.0323(8) Uani 1 1 d . . .
H9A H -1.3472 -0.5499 -0.4699 0.039 Uiso 1 1 calc R . .
H9B H -1.4447 -0.6453 -0.4299 0.039 Uiso 1 1 calc R . .
N7 N -1.1168(3) -0.6897(3) -0.4600(2) 0.0177(6) Uani 1 1 d . . .
C1 C -0.3551(4) -1.1565(3) -0.1999(2) 0.0152(7) Uani 1 1 d . . .
N2 N -0.2659(3) -1.1662(3) -0.1225(2) 0.0181(6) Uani 1 1 d . . .
N4 N -0.4407(3) -1.2606(3) -0.2361(2) 0.0215(7) Uani 1 1 d . . .
H4A H -0.4350 -1.3334 -0.2069 0.026 Uiso 1 1 calc R . .
H4B H -0.4987 -1.2513 -0.2874 0.026 Uiso 1 1 calc R . .
N3 N -0.2032(3) -1.0447(3) -0.1076(2) 0.0183(6) Uani 1 1 d . . .
H10A H -1.014(4) -1.029(3) -0.378(3) 0.010(9) Uiso 1 1 d . . .
H10B H -1.154(5) -1.052(4) -0.349(3) 0.033(12) Uiso 1 1 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'
Br Br -0.2901 2.4595 '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
_geom_angle_publ_flag
N3 Cd1 N3 180.0 2_454 4_445 ?
N3 Cd1 N7 87.61(10) 2_454 3_344 ?
N3 Cd1 N7 92.39(10) 4_445 3_344 ?
N3 Cd1 N7 92.39(10) 2_454 . ?
N3 Cd1 N7 87.61(10) 4_445 . ?
N7 Cd1 N7 180.0 3_344 . ?
N3 Cd1 Br1 95.03(7) 2_454 3_344 ?
N3 Cd1 Br1 84.97(7) 4_445 3_344 ?
N7 Cd1 Br1 86.35(7) 3_344 3_344 ?
N7 Cd1 Br1 93.65(7) . 3_344 ?
N3 Cd1 Br1 84.97(7) 2_454 . ?
N3 Cd1 Br1 95.03(7) 4_445 . ?
N7 Cd1 Br1 93.65(7) 3_344 . ?
N7 Cd1 Br1 86.35(7) . . ?
Br1 Cd1 Br1 180.000(11) 3_344 . ?
O1 Cd2 N6 172.33(9) . . ?
O1 Cd2 N2 94.91(10) . 2_454 ?
N6 Cd2 N2 91.00(10) . 2_454 ?
O1 Cd2 N10 85.36(10) . 3_334 ?
N6 Cd2 N10 89.21(11) . 3_334 ?
N2 Cd2 N10 174.57(10) 2_454 3_334 ?
O1 Cd2 Br1 93.28(6) . . ?
N6 Cd2 Br1 91.43(7) . . ?
N2 Cd2 Br1 91.61(8) 2_454 . ?
N10 Cd2 Br1 82.96(8) 3_334 . ?
O1 Cd2 Br2 80.17(6) . . ?
N6 Cd2 Br2 94.43(7) . . ?
N2 Cd2 Br2 95.42(8) 2_454 . ?
N10 Cd2 Br2 89.97(8) 3_334 . ?
Br1 Cd2 Br2 170.752(14) . . ?
O1 Cd3 N8 90.04(10) . 1_655 ?
O1 Cd3 N1 177.57(9) . . ?
N8 Cd3 N1 92.30(11) 1_655 . ?
O1 Cd3 O1 82.83(9) . 3_434 ?
N8 Cd3 O1 96.97(9) 1_655 3_434 ?
N1 Cd3 O1 97.55(9) . 3_434 ?
O1 Cd3 Br2 83.03(6) . . ?
N8 Cd3 Br2 164.09(7) 1_655 . ?
N1 Cd3 Br2 94.54(8) . . ?
O1 Cd3 Br2 96.36(6) 3_434 . ?
O1 Cd3 Cd3 41.71(6) . 3_434 ?
N8 Cd3 Cd3 94.69(7) 1_655 3_434 ?
N1 Cd3 Cd3 138.62(7) . 3_434 ?
O1 Cd3 Cd3 41.12(6) 3_434 3_434 ?
Br2 Cd3 Cd3 89.646(17) . 3_434 ?
Cd3 Br2 Cd2 80.485(18) . . ?
Cd2 Br1 Cd1 86.05(3) . . ?
C1 N1 C2 101.5(3) . . ?
C1 N1 Cd3 133.2(2) . . ?
C2 N1 Cd3 124.5(2) . . ?
C2 N5 H5A 120.0 . . ?
C2 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
N3 C2 N1 113.4(3) . . ?
N3 C2 N5 123.7(3) . . ?
N1 C2 N5 122.8(3) . . ?
Cd2 O1 Cd3 103.77(9) . . ?
Cd2 O1 Cd3 123.90(11) . 3_434 ?
Cd3 O1 Cd3 97.17(9) . 3_434 ?
Cd2 O1 H1W 109(3) . . ?
Cd3 O1 H1W 108(3) . . ?
Cd3 O1 H1W 114(3) 3_434 . ?
C4 N6 N7 105.3(3) . . ?
C4 N6 Cd2 134.0(2) . . ?
N7 N6 Cd2 120.61(19) . . ?
N6 C4 N8 114.2(3) . . ?
N6 C4 N10 124.0(3) . . ?
N8 C4 N10 121.7(3) . . ?
C3 N8 C4 101.9(3) . . ?
C3 N8 Cd3 133.0(2) . 1_455 ?
C4 N8 Cd3 123.2(2) . 1_455 ?
C4 N10 Cd2 116.9(2) . 3_334 ?
C4 N10 H10A 111(2) . . ?
Cd2 N10 H10A 106(2) 3_334 . ?
C4 N10 H10B 118(3) . . ?
Cd2 N10 H10B 93(3) 3_334 . ?
H10A N10 H10B 111(4) . . ?
N7 C3 N8 112.9(3) . . ?
N7 C3 N9 124.6(3) . . ?
N8 C3 N9 122.4(3) . . ?
C3 N9 H9A 120.0 . . ?
C3 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C3 N7 N6 105.8(3) . . ?
C3 N7 Cd1 131.9(2) . . ?
N6 N7 Cd1 121.9(2) . . ?
N2 C1 N1 113.8(3) . . ?
N2 C1 N4 122.0(3) . . ?
N1 C1 N4 124.1(3) . . ?
C1 N2 N3 106.0(3) . . ?
C1 N2 Cd2 136.2(2) . 2_444 ?
N3 N2 Cd2 117.8(2) . 2_444 ?
C1 N4 H4A 120.0 . . ?
C1 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C2 N3 N2 105.3(3) . . ?
C2 N3 Cd1 128.7(2) . 2_444 ?
N2 N3 Cd1 124.9(2) . 2_444 ?
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
Cd1 N3 2.342(3) 2_454 ?
Cd1 N3 2.342(3) 4_445 ?
Cd1 N7 2.345(3) 3_344 ?
Cd1 N7 2.345(3) . ?
Cd1 Br1 2.8451(7) 3_344 ?
Cd1 Br1 2.8451(7) . ?
Cd2 O1 2.282(3) . ?
Cd2 N6 2.282(3) . ?
Cd2 N2 2.285(3) 2_454 ?
Cd2 N10 2.483(3) 3_334 ?
Cd2 Br1 2.7592(8) . ?
Cd2 Br2 2.8459(8) . ?
Cd3 O1 2.286(3) . ?
Cd3 N8 2.292(3) 1_655 ?
Cd3 N1 2.311(3) . ?
Cd3 O1 2.313(2) 3_434 ?
Cd3 Br2 2.7144(9) . ?
Cd3 Cd3 3.4486(12) 3_434 ?
N1 C1 1.356(4) . ?
N1 C2 1.361(4) . ?
N5 C2 1.368(4) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
C2 N3 1.315(4) . ?
O1 Cd3 2.313(2) 3_434 ?
O1 H1W 0.787(18) . ?
N6 C4 1.313(4) . ?
N6 N7 1.406(4) . ?
C4 N8 1.361(4) . ?
C4 N10 1.400(4) . ?
N8 C3 1.361(4) . ?
N8 Cd3 2.292(3) 1_455 ?
N10 Cd2 2.483(3) 3_334 ?
N10 H10A 0.86(4) . ?
N10 H10B 0.86(4) . ?
C3 N7 1.330(4) . ?
C3 N9 1.369(5) . ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
C1 N2 1.301(5) . ?
C1 N4 1.408(4) . ?
N2 N3 1.398(4) . ?
N2 Cd2 2.285(3) 2_444 ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N3 Cd1 2.342(3) 2_444 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5A N7 0.86 2.53 3.231(4) 139.9 4_646
N5 H5A Br1 0.86 3.07 3.575(4) 119.6 4_646
N5 H5B N8 0.86 2.51 3.099(5) 126.4 1_655
N5 H5B N4 0.86 2.55 3.152(5) 127.5 2_454
N9 H9A N3 0.86 2.64 3.314(4) 136.0 4_445
N9 H9A Br1 0.86 3.10 3.645(4) 123.6 3_344
N4 H4A Br2 0.86 2.69 3.438(3) 145.4 2_444
N4 H4B N5 0.86 2.56 3.152(5) 126.5 2_444
N10 H10B N1 0.86(4) 2.60(4) 3.362(4) 148(4) 1_455
N10 H10B Br1 0.86(4) 3.08(4) 3.478(3) 111(3) 3_334
