#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:58:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179087 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/49/4304967.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_4304967
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 H16 Cd3 F2 N20'
_chemical_formula_sum            'C8 H16 Cd3 F2 N20'
_chemical_formula_weight         767.64
_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                 105.137(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.326(3)
_cell_length_b                   7.865(2)
_cell_length_c                   13.129(4)
_cell_measurement_reflns_used    2726
_cell_measurement_temperature    294.1500
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.2628
_cell_volume                     929.6(5)
_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  0.0130
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6697
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.472
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    2.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0167
_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)+(0.0244P)²+1.4218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0442
_reflns_number_gt                2049
_reflns_number_total             2110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8001042-file004_2.cif
_cod_data_source_block           2
_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               4304967
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 0.156745(17) -0.29636(2) 0.016924(11) 0.01305(6) Uani 1 1 d . . .
Cd2 Cd 0.5000 0.0000 0.0000 0.01208(7) Uani 1 2 d S . .
N1 N 0.1839(2) -0.3549(3) 0.19417(14) 0.0147(4) Uani 1 1 d . . .
N4 N 0.0021(2) -0.1709(3) 0.23631(16) 0.0229(4) Uani 1 1 d . . .
H4A H -0.0272 -0.1152 0.2835 0.028 Uiso 1 1 calc R . .
H4B H -0.0466 -0.1637 0.1711 0.028 Uiso 1 1 calc R . .
N5 N 0.3997(2) -0.5348(3) 0.22029(16) 0.0233(4) Uani 1 1 d . . .
H5A H 0.4760 -0.5793 0.2635 0.028 Uiso 1 1 calc R . .
H5B H 0.3816 -0.5557 0.1538 0.028 Uiso 1 1 calc R . .
C1 C 0.3066(2) -0.4305(3) 0.25744(17) 0.0144(4) Uani 1 1 d . . .
C2 C 0.1271(2) -0.2719(3) 0.26517(17) 0.0139(4) Uani 1 1 d . . .
N2 N 0.3279(2) -0.3935(3) 0.35811(15) 0.0170(4) Uani 1 1 d . . .
N3 N 0.2076(2) -0.2893(3) 0.36398(15) 0.0163(4) Uani 1 1 d . . .
F1 F 0.40086(15) -0.19489(17) 0.09257(11) 0.0197(3) Uani 1 1 d . . .
N8 N -0.0979(2) -0.2968(2) -0.03072(16) 0.0164(4) Uani 1 1 d . . .
C4 C -0.1907(2) -0.1679(3) -0.04659(18) 0.0144(4) Uani 1 1 d . . .
N9 N -0.1690(2) -0.0188(3) -0.09685(17) 0.0206(4) Uani 1 1 d . . .
H9A H -0.0912 -0.0068 -0.1197 0.025 Uiso 1 1 calc R . .
H9B H -0.2334 0.0618 -0.1052 0.025 Uiso 1 1 calc R . .
N7 N -0.1590(2) -0.4182(3) 0.02664(15) 0.0163(4) Uani 1 1 d . . .
C3 C -0.2817(2) -0.3458(3) 0.03956(18) 0.0158(4) Uani 1 1 d . . .
N10 N -0.3670(3) -0.4163(3) 0.0972(2) 0.0352(6) Uani 1 1 d . . .
H10A H -0.3427 -0.5128 0.1277 0.042 Uiso 1 1 calc R . .
H10B H -0.4456 -0.3647 0.1033 0.042 Uiso 1 1 calc R . .
N6 N -0.3096(2) -0.1905(2) -0.00696(16) 0.0168(4) Uani 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'
F F 0.0171 0.0103 '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 N8 101.47(7) 4 . ?
N3 Cd1 N7 92.96(7) 4 3_545 ?
N8 Cd1 N7 90.37(7) . 3_545 ?
N3 Cd1 N1 161.39(7) 4 . ?
N8 Cd1 N1 96.15(7) . . ?
N7 Cd1 N1 92.84(7) 3_545 . ?
N3 Cd1 F1 82.63(6) 4 . ?
N8 Cd1 F1 158.05(6) . . ?
N7 Cd1 F1 111.08(6) 3_545 . ?
N1 Cd1 F1 78.78(6) . . ?
N3 Cd1 N9 94.24(7) 4 3 ?
N8 Cd1 N9 92.50(7) . 3 ?
N7 Cd1 N9 171.57(7) 3_545 3 ?
N1 Cd1 N9 78.97(7) . 3 ?
F1 Cd1 N9 65.61(6) . 3 ?
N2 Cd2 N2 180.0 4 2_655 ?
N2 Cd2 F1 96.19(6) 4 3_655 ?
N2 Cd2 F1 83.81(6) 2_655 3_655 ?
N2 Cd2 F1 83.81(6) 4 . ?
N2 Cd2 F1 96.19(6) 2_655 . ?
F1 Cd2 F1 180.00(8) 3_655 . ?
N2 Cd2 N6 96.44(7) 4 1_655 ?
N2 Cd2 N6 83.56(7) 2_655 1_655 ?
F1 Cd2 N6 89.56(6) 3_655 1_655 ?
F1 Cd2 N6 90.44(6) . 1_655 ?
N2 Cd2 N6 83.56(7) 4 3 ?
N2 Cd2 N6 96.44(7) 2_655 3 ?
F1 Cd2 N6 90.44(6) 3_655 3 ?
F1 Cd2 N6 89.56(6) . 3 ?
N6 Cd2 N6 180.0 1_655 3 ?
C2 N1 C1 102.02(18) . . ?
C2 N1 Cd1 129.42(15) . . ?
C1 N1 Cd1 123.50(14) . . ?
C2 N4 H4A 120.0 . . ?
C2 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C1 N5 H5A 120.0 . . ?
C1 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
N2 C1 N1 113.4(2) . . ?
N2 C1 N5 123.0(2) . . ?
N1 C1 N5 123.5(2) . . ?
N3 C2 N1 113.6(2) . . ?
N3 C2 N4 123.4(2) . . ?
N1 C2 N4 122.9(2) . . ?
C1 N2 N3 105.69(17) . . ?
C1 N2 Cd2 128.96(15) . 2_645 ?
N3 N2 Cd2 124.81(14) . 2_645 ?
C2 N3 N2 105.23(18) . . ?
C2 N3 Cd1 129.46(16) . 4_556 ?
N2 N3 Cd1 124.88(14) . 4_556 ?
Cd2 F1 Cd1 118.57(6) . . ?
C4 N8 N7 105.23(18) . . ?
C4 N8 Cd1 129.41(15) . . ?
N7 N8 Cd1 112.70(13) . . ?
N8 C4 N6 114.2(2) . . ?
N8 C4 N9 123.8(2) . . ?
N6 C4 N9 122.0(2) . . ?
C4 N9 Cd1 126.32(15) . 3 ?
C4 N9 H9A 120.0 . . ?
Cd1 N9 H9A 94.7 3 . ?
C4 N9 H9B 120.0 . . ?
Cd1 N9 H9B 47.6 3 . ?
H9A N9 H9B 120.0 . . ?
C3 N7 N8 104.94(18) . . ?
C3 N7 Cd1 120.65(15) . 3_545 ?
N8 N7 Cd1 119.22(14) . 3_545 ?
N7 C3 N10 123.3(2) . . ?
N7 C3 N6 113.4(2) . . ?
N10 C3 N6 123.2(2) . . ?
C3 N10 H10A 120.0 . . ?
C3 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C4 N6 C3 102.14(19) . . ?
C4 N6 Cd2 129.50(15) . 1_455 ?
C3 N6 Cd2 127.95(15) . 1_455 ?
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 2.282(2) 4 ?
Cd1 N8 2.292(2) . ?
Cd1 N7 2.318(2) 3_545 ?
Cd1 N1 2.320(2) . ?
Cd1 F1 2.3719(15) . ?
Cd1 N9 2.682(2) 3 ?
Cd2 N2 2.2775(19) 4 ?
Cd2 N2 2.2775(19) 2_655 ?
Cd2 F1 2.2953(14) 3_655 ?
Cd2 F1 2.2953(14) . ?
Cd2 N6 2.343(2) 1_655 ?
Cd2 N6 2.343(2) 3 ?
N1 C2 1.354(3) . ?
N1 C1 1.363(3) . ?
N4 C2 1.379(3) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N5 C1 1.373(3) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
C1 N2 1.317(3) . ?
C2 N3 1.326(3) . ?
N2 N3 1.407(3) . ?
N2 Cd2 2.2775(19) 2_645 ?
N3 Cd1 2.282(2) 4_556 ?
N8 C4 1.314(3) . ?
N8 N7 1.424(3) . ?
C4 N6 1.354(3) . ?
C4 N9 1.387(3) . ?
N9 Cd1 2.682(2) 3 ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
N7 C3 1.328(3) . ?
N7 Cd1 2.318(2) 3_545 ?
C3 N10 1.352(3) . ?
C3 N6 1.360(3) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N6 Cd2 2.343(2) 1_455 ?
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
N4 H4A N1 0.86 2.58 3.293(3) 141.6 2
N5 H5A F1 0.86 2.14 2.949(3) 156.3 2_645
N9 H9A N4 0.86 2.38 3.081(3) 139.2 3
N9 H9B F1 0.86 1.92 2.751(3) 161.1 3
N9 H9B N1 0.86 2.68 3.193(3) 119.7 3
N10 H10A N3 0.86 2.50 3.268(3) 148.9 2_545
N10 H10B F1 0.86 1.94 2.767(3) 162.0 1_455
