#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:58:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179087 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/49/4304968.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_4304968
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 Cd5 Cl4 N20 O2'
_chemical_formula_sum            'C8 H18 Cd5 Cl4 N20 O2'
_chemical_formula_weight         1130.27
_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                 94.7730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.20030(10)
_cell_length_b                   10.2621(2)
_cell_length_c                   13.9177(3)
_cell_measurement_reflns_used    84
_cell_measurement_temperature    294.1500
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.22
_cell_volume                     1309.47(4)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6913
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.456
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2486
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0406P)²+5.3313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                2359
_reflns_number_total             2486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8001042-file004_3.cif
_cod_data_source_block           3
_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               4304968
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 0.52187(4) -0.45332(3) 0.62291(2) 0.01901(12) Uani 1 1 d . . .
Cd2 Cd 0.0000 0.0000 0.5000 0.01571(13) Uani 1 2 d S . .
Cd3 Cd 0.18741(4) -0.32683(3) 0.51312(2) 0.01818(12) Uani 1 1 d . . .
Cl2 Cl 0.25397(13) -0.52617(12) 0.63777(10) 0.0253(3) Uani 1 1 d . . .
Cl1 Cl 0.13333(15) -0.15309(12) 0.37497(9) 0.0275(3) Uani 1 1 d . . .
C4 C 0.3514(5) -0.1612(4) 0.6998(3) 0.0148(9) Uani 1 1 d . . .
C2 C 0.2509(5) 0.2095(5) 0.4278(4) 0.0195(10) Uani 1 1 d . . .
C1 C 0.1367(5) 0.3871(4) 0.4062(3) 0.0172(9) Uani 1 1 d . . .
C3 C 0.2753(5) 0.0304(4) 0.6719(3) 0.0175(9) Uani 1 1 d . . .
N3 N 0.1184(4) 0.1882(4) 0.4547(3) 0.0184(8) Uani 1 1 d . . .
N8 N 0.2612(4) -0.1680(4) 0.6214(3) 0.0180(8) Uani 1 1 d . . .
N10 N 0.4260(5) -0.2712(4) 0.7363(3) 0.0205(9) Uani 1 1 d . . .
H10A H 0.374(7) -0.317(6) 0.750(5) 0.025 Uiso 1 1 d . . .
H10B H 0.487(7) -0.253(6) 0.777(5) 0.025 Uiso 1 1 d . . .
N5 N 0.3611(5) 0.1185(4) 0.4354(4) 0.0396(13) Uani 1 1 d . . .
H5A H 0.3457 0.0426 0.4588 0.047 Uiso 1 1 calc R . .
H5B H 0.4454 0.1375 0.4168 0.047 Uiso 1 1 calc R . .
N2 N 0.0435(4) 0.3071(4) 0.4406(3) 0.0186(8) Uani 1 1 d . . .
N1 N 0.2699(4) 0.3329(4) 0.3969(3) 0.0169(8) Uani 1 1 d . . .
N7 N 0.2079(4) -0.0425(4) 0.6043(3) 0.0185(8) Uani 1 1 d . . .
N6 N 0.3669(4) -0.0376(4) 0.7346(3) 0.0172(8) Uani 1 1 d . . .
N9 N 0.2634(5) 0.1647(4) 0.6748(3) 0.0269(10) Uani 1 1 d . . .
H9A H 0.2097 0.2050 0.6308 0.032 Uiso 1 1 calc R . .
H9B H 0.3098 0.2079 0.7206 0.032 Uiso 1 1 calc R . .
N4 N 0.1070(5) 0.5182(4) 0.3866(3) 0.0193(8) Uani 1 1 d . . .
H4A H 0.155(6) 0.550(6) 0.333(4) 0.023 Uiso 1 1 d . . .
H4B H 0.014(7) 0.533(6) 0.379(4) 0.023 Uiso 1 1 d . . .
O1 O 0.4248(3) -0.3652(4) 0.4728(3) 0.0265(9) Uani 1 1 d D . .
H1W H 0.461(7) -0.302(4) 0.455(5) 0.032 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'
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'
Cl Cl 0.1484 0.1585 '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
N1 Cd1 N6 89.44(14) 3_656 2_646 ?
N1 Cd1 O1 98.09(14) 3_656 3_646 ?
N6 Cd1 O1 95.17(13) 2_646 3_646 ?
N1 Cd1 O1 86.93(14) 3_656 . ?
N6 Cd1 O1 175.88(13) 2_646 . ?
O1 Cd1 O1 83.42(14) 3_646 . ?
N1 Cd1 Cl2 164.16(10) 3_656 . ?
N6 Cd1 Cl2 100.28(10) 2_646 . ?
O1 Cd1 Cl2 93.49(9) 3_646 . ?
O1 Cd1 Cl2 83.69(10) . . ?
N1 Cd1 N10 90.82(14) 3_656 . ?
N6 Cd1 N10 84.19(14) 2_646 . ?
O1 Cd1 N10 171.07(14) 3_646 . ?
O1 Cd1 N10 97.81(13) . . ?
Cl2 Cd1 N10 77.89(11) . . ?
N3 Cd2 N3 180.00(10) 3_556 . ?
N3 Cd2 N7 93.10(14) 3_556 . ?
N3 Cd2 N7 86.90(14) . . ?
N3 Cd2 N7 86.90(14) 3_556 3_556 ?
N3 Cd2 N7 93.10(14) . 3_556 ?
N7 Cd2 N7 180.0 . 3_556 ?
N3 Cd2 Cl1 86.57(10) 3_556 . ?
N3 Cd2 Cl1 93.43(10) . . ?
N7 Cd2 Cl1 84.26(10) . . ?
N7 Cd2 Cl1 95.74(10) 3_556 . ?
N3 Cd2 Cl1 93.43(10) 3_556 3_556 ?
N3 Cd2 Cl1 86.57(10) . 3_556 ?
N7 Cd2 Cl1 95.74(10) . 3_556 ?
N7 Cd2 Cl1 84.26(10) 3_556 3_556 ?
Cl1 Cd2 Cl1 180.00(4) . 3_556 ?
N2 Cd3 N8 89.02(14) 3_556 . ?
N2 Cd3 O1 174.83(14) 3_556 . ?
N8 Cd3 O1 92.66(13) . . ?
N2 Cd3 N4 91.62(15) 3_556 1_545 ?
N8 Cd3 N4 175.01(14) . 1_545 ?
O1 Cd3 N4 87.13(13) . 1_545 ?
N2 Cd3 Cl1 91.29(10) 3_556 . ?
N8 Cd3 Cl1 91.52(10) . . ?
O1 Cd3 Cl1 93.56(11) . . ?
N4 Cd3 Cl1 83.52(10) 1_545 . ?
N2 Cd3 Cl2 92.98(10) 3_556 . ?
N8 Cd3 Cl2 94.41(10) . . ?
O1 Cd3 Cl2 82.02(11) . . ?
N4 Cd3 Cl2 90.50(10) 1_545 . ?
Cl1 Cd3 Cl2 172.75(4) . . ?
Cd1 Cl2 Cd3 84.12(4) . . ?
Cd3 Cl1 Cd2 89.53(4) . . ?
N8 C4 N6 112.6(4) . . ?
N8 C4 N10 121.1(4) . . ?
N6 C4 N10 126.2(4) . . ?
N3 C2 N1 113.0(4) . . ?
N3 C2 N5 123.8(4) . . ?
N1 C2 N5 123.1(4) . . ?
N2 C1 N1 113.7(4) . . ?
N2 C1 N4 123.6(4) . . ?
N1 C1 N4 122.6(4) . . ?
N7 C3 N6 113.5(4) . . ?
N7 C3 N9 123.6(4) . . ?
N6 C3 N9 122.7(4) . . ?
C2 N3 N2 105.7(4) . . ?
C2 N3 Cd2 132.5(3) . . ?
N2 N3 Cd2 121.4(3) . . ?
C4 N8 N7 106.4(4) . . ?
C4 N8 Cd3 135.8(3) . . ?
N7 N8 Cd3 117.8(3) . . ?
C4 N10 Cd1 122.2(3) . . ?
C4 N10 H10A 108(5) . . ?
Cd1 N10 H10A 88(5) . . ?
C4 N10 H10B 112(5) . . ?
Cd1 N10 H10B 110(4) . . ?
H10A N10 H10B 114(7) . . ?
C2 N5 H5A 120.0 . . ?
C2 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C1 N2 N3 105.5(4) . . ?
C1 N2 Cd3 134.7(3) . 3_556 ?
N3 N2 Cd3 119.7(3) . 3_556 ?
C2 N1 C1 102.2(4) . . ?
C2 N1 Cd1 131.9(3) . 3_656 ?
C1 N1 Cd1 123.6(3) . 3_656 ?
C3 N7 N8 105.4(4) . . ?
C3 N7 Cd2 130.4(3) . . ?
N8 N7 Cd2 122.4(3) . . ?
C3 N6 C4 102.1(4) . . ?
C3 N6 Cd1 124.4(3) . 2_656 ?
C4 N6 Cd1 132.6(3) . 2_656 ?
C3 N9 H9A 120.0 . . ?
C3 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C1 N4 Cd3 116.4(3) . 1_565 ?
C1 N4 H4A 113(3) . . ?
Cd3 N4 H4A 102(4) 1_565 . ?
C1 N4 H4B 111(4) . . ?
Cd3 N4 H4B 103(4) 1_565 . ?
H4A N4 H4B 111(5) . . ?
Cd3 O1 Cd1 120.72(16) . 3_646 ?
Cd3 O1 Cd1 98.23(14) . . ?
Cd1 O1 Cd1 96.58(14) 3_646 . ?
Cd3 O1 H1W 112(5) . . ?
Cd1 O1 H1W 111(5) 3_646 . ?
Cd1 O1 H1W 117(5) . . ?
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 N1 2.315(4) 3_656 ?
Cd1 N6 2.321(4) 2_646 ?
Cd1 O1 2.365(3) 3_646 ?
Cd1 O1 2.382(4) . ?
Cd1 Cl2 2.6003(12) . ?
Cd1 N10 2.644(4) . ?
Cd2 N3 2.331(4) 3_556 ?
Cd2 N3 2.331(4) . ?
Cd2 N7 2.344(4) . ?
Cd2 N7 2.344(4) 3_556 ?
Cd2 Cl1 2.7122(12) . ?
Cd2 Cl1 2.7122(12) 3_556 ?
Cd3 N2 2.280(4) 3_556 ?
Cd3 N8 2.285(4) . ?
Cd3 O1 2.333(3) . ?
Cd3 N4 2.441(4) 1_545 ?
Cd3 Cl1 2.6389(13) . ?
Cd3 Cl2 2.7189(13) . ?
C4 N8 1.316(6) . ?
C4 N6 1.362(6) . ?
C4 N10 1.395(6) . ?
C2 N3 1.323(6) . ?
C2 N1 1.353(6) . ?
C2 N5 1.376(7) . ?
C1 N2 1.307(6) . ?
C1 N1 1.362(6) . ?
C1 N4 1.395(6) . ?
C3 N7 1.316(6) . ?
C3 N6 1.356(6) . ?
C3 N9 1.383(6) . ?
N3 N2 1.407(5) . ?
N8 N7 1.392(5) . ?
N10 H10A 0.70(7) . ?
N10 H10B 0.78(7) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N2 Cd3 2.280(4) 3_556 ?
N1 Cd1 2.315(4) 3_656 ?
N6 Cd1 2.321(4) 2_656 ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
N4 Cd3 2.441(4) 1_565 ?
N4 H4A 0.95(6) . ?
N4 H4B 0.87(6) . ?
O1 Cd1 2.365(3) 3_646 ?
O1 H1W 0.78(2) . ?
