#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:58:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179087 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/49/4304966.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_4304966
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         'C12 H28 Cd3 N30 O2'
_chemical_formula_sum            'C12 H28 Cd3 N30 O2'
_chemical_formula_weight         961.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 116.062(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.577(7)
_cell_length_b                   15.320(7)
_cell_length_c                   8.170(4)
_cell_measurement_reflns_used    2145
_cell_measurement_temperature    294.1500
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      2.7754
_cell_volume                     1414.1(12)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1674
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.312
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.0300
_exptl_crystal_size_min          0.0200
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2396
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0227
_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)+(0.0265P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                2309
_reflns_number_total             2396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8001042-file004_1.cif
_cod_data_source_block           1
_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_original_sg_symbol_H-M      'C 2'
_cod_database_code               4304966
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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 -0.5000 0.22973(3) 0.0000 0.02236(11) Uani 1 2 d S . .
Cd2 Cd -0.49795(3) 0.63863(3) 0.25503(4) 0.01312(7) Uani 1 1 d . . .
O1 O -0.4863(5) 0.1541(5) 0.2379(7) 0.077(2) Uani 1 1 d D . .
C1 C -0.4970(4) 0.4300(3) 0.1309(7) 0.0153(8) Uani 1 1 d . . .
C3 C -0.2431(4) 0.2428(4) -0.0311(6) 0.0162(11) Uani 1 1 d . . .
C4 C -0.2391(4) 0.2533(3) -0.2844(7) 0.0185(11) Uani 1 1 d . . .
C5 C -0.2536(4) 0.5354(4) 0.5371(6) 0.0223(12) Uani 1 1 d . . .
C6 C -0.2551(4) 0.5297(3) 0.7900(6) 0.0197(11) Uani 1 1 d . . .
C7 C -0.5067(4) 0.8498(3) 0.3673(6) 0.0154(9) Uani 1 1 d . . .
N1 N -0.5000 0.3747(3) 0.0000 0.0150(11) Uani 1 2 d S . .
N2 N -0.4988(3) 0.5132(3) 0.0868(5) 0.0193(8) Uani 1 1 d . . .
N3 N -0.4895(3) 0.4014(3) 0.2976(6) 0.0231(9) Uani 1 1 d . . .
H3A H -0.4857 0.4388 0.3786 0.028 Uiso 1 1 calc R . .
H3B H -0.4887 0.3465 0.3195 0.028 Uiso 1 1 calc R . .
N4 N -0.3065(3) 0.2772(3) -0.1991(5) 0.0216(9) Uani 1 1 d . . .
N5 N -0.1478(3) 0.1992(2) -0.0132(5) 0.0190(9) Uani 1 1 d . . .
N6 N -0.1453(3) 0.2065(2) -0.1814(4) 0.0176(9) Uani 1 1 d . . .
N7 N -0.2823(4) 0.2479(3) 0.1062(6) 0.0243(11) Uani 1 1 d . . .
N8 N -0.2711(4) 0.2725(4) -0.4649(6) 0.0307(12) Uani 1 1 d . . .
N9 N -0.2195(4) 0.5162(3) 0.9752(6) 0.0304(11) Uani 1 1 d . . .
N10 N -0.2204(5) 0.5218(4) 0.3979(7) 0.0472(16) Uani 1 1 d . . .
N11 N -0.3499(3) 0.5765(2) 0.5136(5) 0.0183(9) Uani 1 1 d . . .
N12 N -0.3512(3) 0.5737(2) 0.6855(5) 0.0200(9) Uani 1 1 d . . .
N13 N -0.1891(3) 0.5039(3) 0.7064(5) 0.0230(9) Uani 1 1 d . . .
N14 N -0.5035(3) 0.7663(2) 0.4123(4) 0.0161(8) Uani 1 1 d . . .
N15 N -0.5000 0.9059(4) 0.5000 0.0193(12) Uani 1 2 d S . .
N16 N -0.5152(3) 0.8784(3) 0.2016(5) 0.0211(9) Uani 1 1 d . . .
H16A H -0.5186 0.8411 0.1206 0.025 Uiso 1 1 calc R . .
H16B H -0.5169 0.9334 0.1795 0.025 Uiso 1 1 calc R . .
H9A H -0.184(5) 0.468(4) 1.009(6) 0.023(14) Uiso 1 1 d . . .
H10B H -0.251(5) 0.558(4) 0.305(8) 0.036(17) Uiso 1 1 d . . .
H9B H -0.263(5) 0.556(4) 1.030(7) 0.036(16) Uiso 1 1 d . . .
H8B H -0.323(6) 0.306(4) -0.526(8) 0.043 Uiso 1 1 d . . .
H8A H -0.221(5) 0.270(4) -0.494(8) 0.028(16) Uiso 1 1 d . . .
H10A H -0.160(6) 0.492(4) 0.417(7) 0.044(17) Uiso 1 1 d . . .
H7A H -0.271(5) 0.314(4) 0.151(8) 0.045(17) Uiso 1 1 d . . .
H7B H -0.231(6) 0.234(7) 0.215(10) 0.06(2) Uiso 1 1 d . . .
H1WA H -0.550(4) 0.179(4) 0.238(10) 0.070 Uiso 1 1 d D . .
H1WB H -0.425(4) 0.163(5) 0.343(5) 0.070 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'
Cd Cd -0.8075 1.2024 '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'
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
O1 Cd1 O1 116.5(4) 2_455 . ?
O1 Cd1 N1 121.7(2) 2_455 . ?
O1 Cd1 N1 121.7(2) . . ?
O1 Cd1 N7 90.79(16) 2_455 . ?
O1 Cd1 N7 95.91(17) . . ?
N1 Cd1 N7 83.62(11) . . ?
O1 Cd1 N7 95.91(17) 2_455 2_455 ?
O1 Cd1 N7 90.79(16) . 2_455 ?
N1 Cd1 N7 83.62(11) . 2_455 ?
N7 Cd1 N7 167.2(2) . 2_455 ?
O1 Cd1 H1WA 126.5(16) 2_455 . ?
O1 Cd1 H1WA 21.5(8) . . ?
N1 Cd1 H1WA 108.6(14) . . ?
N7 Cd1 H1WA 112.8(13) . . ?
N7 Cd1 H1WA 71.5(11) 2_455 . ?
N11 Cd2 N14 92.76(13) . . ?
N11 Cd2 N2 89.61(13) . . ?
N14 Cd2 N2 177.63(14) . . ?
N11 Cd2 N5 178.51(14) . 3_455 ?
N14 Cd2 N5 88.68(13) . 3_455 ?
N2 Cd2 N5 88.96(13) . 3_455 ?
N11 Cd2 N12 92.04(14) . 2_456 ?
N14 Cd2 N12 91.07(12) . 2_456 ?
N2 Cd2 N12 88.75(13) . 2_456 ?
N5 Cd2 N12 88.34(13) 3_455 2_456 ?
N11 Cd2 N6 90.89(13) . 4_455 ?
N14 Cd2 N6 88.97(12) . 4_455 ?
N2 Cd2 N6 91.08(12) . 4_455 ?
N5 Cd2 N6 88.72(13) 3_455 4_455 ?
N12 Cd2 N6 177.06(14) 2_456 4_455 ?
Cd1 O1 H1WA 93(5) . . ?
Cd1 O1 H1WB 118(5) . . ?
H1WA O1 H1WB 110(7) . . ?
N2 C1 N1 113.4(4) . . ?
N2 C1 N3 123.7(4) . . ?
N1 C1 N3 122.8(5) . . ?
N5 C3 N4 114.2(4) . . ?
N5 C3 N7 123.7(4) . . ?
N4 C3 N7 121.9(4) . . ?
N6 C4 N4 113.7(4) . . ?
N6 C4 N8 123.8(4) . . ?
N4 C4 N8 122.3(5) . . ?
N11 C5 N13 115.2(4) . . ?
N11 C5 N10 123.1(4) . . ?
N13 C5 N10 121.6(5) . . ?
N12 C6 N13 114.6(4) . . ?
N12 C6 N9 123.1(4) . . ?
N13 C6 N9 122.2(5) . . ?
N14 C7 N15 113.9(4) . . ?
N14 C7 N16 123.8(4) . . ?
N15 C7 N16 122.3(4) . . ?
C1 N1 C1 102.3(6) 2_455 . ?
C1 N1 Cd1 128.8(3) 2_455 . ?
C1 N1 Cd1 128.8(3) . . ?
C1 N2 N2 105.4(3) . 2_455 ?
C1 N2 Cd2 129.1(3) . . ?
N2 N2 Cd2 125.48(9) 2_455 . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C3 N4 C4 101.1(4) . . ?
C3 N5 N6 105.2(3) . . ?
C3 N5 Cd2 128.0(3) . 3_545 ?
N6 N5 Cd2 126.3(2) . 3_545 ?
C4 N6 N5 105.7(3) . . ?
C4 N6 Cd2 129.9(3) . 4_445 ?
N5 N6 Cd2 124.3(2) . 4_445 ?
C3 N7 Cd1 115.5(3) . . ?
C3 N7 H7A 106(3) . . ?
Cd1 N7 H7A 101(3) . . ?
C3 N7 H7B 116(5) . . ?
Cd1 N7 H7B 122(5) . . ?
H7A N7 H7B 87(7) . . ?
C4 N8 H8B 125(4) . . ?
C4 N8 H8A 115(4) . . ?
H8B N8 H8A 113(6) . . ?
C6 N9 H9A 111(3) . . ?
C6 N9 H9B 114(3) . . ?
H9A N9 H9B 132(5) . . ?
C5 N10 H10B 116(4) . . ?
C5 N10 H10A 120(4) . . ?
H10B N10 H10A 121(5) . . ?
C5 N11 N12 104.7(3) . . ?
C5 N11 Cd2 130.9(3) . . ?
N12 N11 Cd2 124.3(3) . . ?
C6 N12 N11 104.6(3) . . ?
C6 N12 Cd2 132.0(3) . 2_456 ?
N11 N12 Cd2 123.4(3) . 2_456 ?
C6 N13 C5 100.8(4) . . ?
C7 N14 N14 105.4(2) . 2_456 ?
C7 N14 Cd2 130.8(3) . . ?
N14 N14 Cd2 123.73(9) 2_456 . ?
C7 N15 C7 101.5(5) . 2_456 ?
C7 N16 H16A 120.0 . . ?
C7 N16 H16B 120.0 . . ?
H16A N16 H16B 120.0 . . ?
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 O1 2.204(5) 2_455 ?
Cd1 O1 2.204(5) . ?
Cd1 N1 2.220(5) . ?
Cd1 N7 2.498(4) . ?
Cd1 N7 2.498(4) 2_455 ?
Cd1 H1WA 2.42(7) . ?
Cd2 N11 2.319(4) . ?
Cd2 N14 2.358(4) . ?
Cd2 N2 2.360(4) . ?
Cd2 N5 2.363(4) 3_455 ?
Cd2 N12 2.374(4) 2_456 ?
Cd2 N6 2.375(4) 4_455 ?
O1 H1WA 0.89(2) . ?
O1 H1WB 0.88(2) . ?
C1 N2 1.322(6) . ?
C1 N1 1.352(6) . ?
C1 N3 1.394(6) . ?
C3 N5 1.323(6) . ?
C3 N4 1.354(6) . ?
C3 N7 1.412(6) . ?
C4 N6 1.320(6) . ?
C4 N4 1.362(6) . ?
C4 N8 1.379(7) . ?
C5 N11 1.302(6) . ?
C5 N13 1.348(6) . ?
C5 N10 1.388(6) . ?
C6 N12 1.318(6) . ?
C6 N13 1.345(6) . ?
C6 N9 1.392(6) . ?
C7 N14 1.326(6) . ?
C7 N15 1.356(6) . ?
C7 N16 1.381(5) . ?
N1 C1 1.352(6) 2_455 ?
N2 N2 1.405(6) 2_455 ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N5 N6 1.393(5) . ?
N5 Cd2 2.363(4) 3_545 ?
N6 Cd2 2.375(4) 4_445 ?
N7 H7A 1.06(6) . ?
N7 H7B 0.87(7) . ?
N8 H8B 0.81(7) . ?
N8 H8A 0.77(6) . ?
N9 H9A 0.84(6) . ?
N9 H9B 1.05(6) . ?
N10 H10B 0.88(6) . ?
N10 H10A 0.83(6) . ?
N11 N12 1.412(5) . ?
N12 Cd2 2.374(4) 2_456 ?
N14 N14 1.397(6) 2_456 ?
N15 C7 1.356(6) 2_456 ?
N16 H16A 0.8600 . ?
N16 H16B 0.8600 . ?
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
N3 H3B N4 0.86 2.55 3.007(6) 114.1 2_455
O1 H1WA N4 0.89(2) 2.26(3) 3.118(8) 162(6) 2_455
N16 H16A N5 0.86 2.65 3.290(6) 132.6 3_455
N16 H16B N13 0.86 2.57 3.028(6) 114.0 4_456
N9 H9B N5 1.05(6) 2.44(7) 3.347(6) 145(4) 4_456
N16 H16B N9 0.86 2.67 3.210(7) 121.7 3_454
N9 H9A N16 0.84(6) 2.44(6) 3.210(7) 153(5) 3_546
N10 H10B N6 0.88(6) 2.60(7) 3.371(7) 148(5) 4_455
N8 H8B N3 0.81(7) 2.43(7) 3.245(7) 175(6) 1_554
N8 H8A N14 0.77(6) 2.60(6) 3.289(7) 150(5) 4_445
N10 H10A N15 0.83(6) 2.25(7) 3.083(7) 173(5) 3_545
N7 H7B N14 0.87(7) 2.64(7) 3.305(6) 134(7) 3_545
N7 H7B N12 0.87(7) 2.65(11) 3.213(6) 124(8) 4_446
O1 H1WB N8 0.88(2) 2.51(5) 3.277(9) 145(7) 1_556
