#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:15:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180471 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/40/7214063.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_7214063
loop_
_publ_author_name
'Ding, Jian-Gang'
'Zhu, Xia'
'Cui, Yan-Feng'
'Liang, Na'
'Sun, Peng-Peng'
'Chen, Qian'
'Li, Bao-Long'
'Li, Hai-Yan'
_publ_section_title
;
 Structurally versatile cadmium coordination polymers based on
 bis(1,2,4-triazol)ethane and rigid aromatic multicarboxylates: syntheses,
 structures and properties
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1632
_journal_paper_doi               10.1039/c3ce42189a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C11 H11 Cd N4 O8, H2 O'
_chemical_formula_sum            'C11 H13 Cd N4 O9'
_chemical_formula_weight         457.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.859(3)
_cell_angle_beta                 95.105(2)
_cell_angle_gamma                91.085(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0884(14)
_cell_length_b                   9.9983(19)
_cell_length_c                   10.646(2)
_cell_measurement_reflns_used    2895
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4623
_cell_measurement_theta_min      3.1173
_cell_volume                     782.8(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4467
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  0.8450
_exptl_absorpt_correction_T_min  0.5610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2700
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0208
_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)+(0.0136P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0440
_reflns_number_gt                2271
_reflns_number_total             2700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42189a.txt
_cod_data_source_block           CdbtreNO2bdc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        782.8(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214063
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cd1 Cd 0.02998(3) 1.08913(2) 0.29399(2) 0.01894(7) Uani 1 1 d .
O1 O 0.1728(3) 0.89079(19) 0.1817(2) 0.0323(6) Uani 1 1 d .
O2 O -0.0266(2) 0.82113(19) 0.27518(18) 0.0251(5) Uani 1 1 d .
O3 O 0.0652(2) 0.33760(19) 0.31172(19) 0.0270(5) Uani 1 1 d .
O4 O 0.1951(3) 0.1694(2) 0.1547(2) 0.0291(5) Uani 1 1 d .
O5 O 0.4216(3) 0.2879(2) -0.2038(2) 0.0350(5) Uani 1 1 d .
O6 O 0.3434(3) 0.4794(2) -0.2328(2) 0.0450(7) Uani 1 1 d .
O7 O -0.1787(3) 1.0451(3) 0.1172(3) 0.0367(6) Uani 1 1 d D
H1W H -0.171(4) 0.981(3) 0.048(3) 0.044(12) Uiso 1 1 d D
H2W H -0.273(4) 1.047(4) 0.131(4) 0.092(18) Uiso 1 1 d D
O8 O 0.1900(3) 1.1234(3) 0.4946(2) 0.0240(5) Uani 1 1 d D
H3W H 0.127(4) 1.155(3) 0.551(3) 0.053(13) Uiso 1 1 d D
H4W H 0.223(4) 1.058(3) 0.499(3) 0.028(11) Uiso 1 1 d D
O9 O 0.4974(4) 0.0143(4) 0.1656(3) 0.0579(8) Uani 1 1 d .
H5W H 0.459(5) -0.053(4) 0.173(4) 0.079(18) Uiso 1 1 d .
H6W H 0.424(6) 0.065(5) 0.149(5) 0.10(2) Uiso 1 1 d .
N1 N -0.4066(3) 1.3196(2) 0.4577(2) 0.0213(6) Uani 1 1 d .
N2 N -0.1859(3) 1.1932(2) 0.4218(2) 0.0238(6) Uani 1 1 d .
N3 N -0.2897(3) 1.1377(2) 0.4873(2) 0.0248(6) Uani 1 1 d .
N4 N 0.3528(3) 0.4033(3) -0.1670(2) 0.0270(6) Uani 1 1 d .
C1 C -0.5301(3) 1.4219(3) 0.4521(3) 0.0242(7) Uani 1 1 d .
H1A H -0.6348 1.3967 0.4792 0.029 Uiso 1 1 calc R
H1B H -0.5509 1.4143 0.3572 0.029 Uiso 1 1 calc R
C2 C -0.2600(4) 1.3022(3) 0.4060(3) 0.0255(7) Uani 1 1 d .
H2A H -0.2161 1.3598 0.3642 0.031 Uiso 1 1 calc R
C3 C -0.4191(4) 1.2144(3) 0.5067(3) 0.0243(7) Uani 1 1 d .
H3A H -0.5102 1.1993 0.5494 0.029 Uiso 1 1 calc R
C4 C 0.1501(3) 0.6412(3) 0.1415(3) 0.0169(6) Uani 1 1 d .
C5 C 0.1228(3) 0.5427(3) 0.2008(3) 0.0175(6) Uani 1 1 d .
H5A H 0.0667 0.5719 0.2805 0.021 Uiso 1 1 calc R
C6 C 0.1773(3) 0.4021(3) 0.1439(3) 0.0173(6) Uani 1 1 d .
C7 C 0.2571(3) 0.3566(3) 0.0238(3) 0.0189(6) Uani 1 1 d .
H7A H 0.2960 0.2620 -0.0155 0.023 Uiso 1 1 calc R
C8 C 0.2774(3) 0.4547(3) -0.0355(3) 0.0181(6) Uani 1 1 d .
C9 C 0.2277(3) 0.5956(3) 0.0211(3) 0.0197(7) Uani 1 1 d .
H9A H 0.2459 0.6602 -0.0211 0.024 Uiso 1 1 calc R
C10 C 0.0935(4) 0.7947(3) 0.2052(3) 0.0209(7) Uani 1 1 d .
C11 C 0.1442(4) 0.2956(3) 0.2078(3) 0.0216(7) 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'
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'
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
O1 Cd1 O8 88.88(9) . .
O1 Cd1 O7 96.49(9) . .
O8 Cd1 O7 167.14(9) . .
O1 Cd1 N2 150.14(7) . .
O8 Cd1 N2 89.19(9) . .
O7 Cd1 N2 80.33(9) . .
O1 Cd1 O3 129.76(6) . 1_565
O8 Cd1 O3 97.12(7) . 1_565
O7 Cd1 O3 88.44(8) . 1_565
N2 Cd1 O3 80.03(7) . 1_565
O1 Cd1 O4 76.85(6) . 1_565
O8 Cd1 O4 108.47(7) . 1_565
O7 Cd1 O4 84.18(8) . 1_565
N2 Cd1 O4 131.62(7) . 1_565
O3 Cd1 O4 53.88(6) 1_565 1_565
O1 Cd1 O2 53.00(6) . .
O8 Cd1 O2 84.44(7) . .
O7 Cd1 O2 89.46(8) . .
N2 Cd1 O2 97.17(7) . .
O3 Cd1 O2 176.74(6) 1_565 .
O4 Cd1 O2 128.34(6) 1_565 .
O1 Cd1 C11 103.83(8) . 1_565
O8 Cd1 C11 106.98(8) . 1_565
O7 Cd1 C11 83.15(8) . 1_565
N2 Cd1 C11 105.22(8) . 1_565
O3 Cd1 C11 27.08(7) 1_565 1_565
O4 Cd1 C11 27.06(7) 1_565 1_565
O2 Cd1 C11 154.80(7) . 1_565
C10 O1 Cd1 100.18(17) . .
C10 O2 Cd1 83.32(15) . .
C11 O3 Cd1 91.19(16) . 1_545
C11 O4 Cd1 90.93(16) . 1_545
Cd1 O7 H1W 118(3) . .
Cd1 O7 H2W 121(3) . .
H1W O7 H2W 108(4) . .
Cd1 O8 H3W 102(3) . .
Cd1 O8 H4W 116(3) . .
H3W O8 H4W 109(3) . .
H5W O9 H6W 112(4) . .
C2 N1 C3 104.7(2) . .
C2 N1 C1 127.1(2) . .
C3 N1 C1 128.1(2) . .
C2 N2 N3 106.9(2) . .
C2 N2 Cd1 120.00(18) . .
N3 N2 Cd1 130.30(17) . .
C3 N3 N2 106.6(2) . .
O5 N4 O6 123.7(2) . .
O5 N4 C8 118.3(2) . .
O6 N4 C8 118.0(3) . .
N1 C1 C1 110.6(3) . 2_486
N1 C1 H1A 109.5 . .
C1 C1 H1A 109.5 2_486 .
N1 C1 H1B 109.5 . .
C1 C1 H1B 109.5 2_486 .
H1A C1 H1B 108.1 . .
N2 C2 N1 110.5(2) . .
N2 C2 H2A 124.8 . .
N1 C2 H2A 124.8 . .
N3 C3 N1 111.3(2) . .
N3 C3 H3A 124.3 . .
N1 C3 H3A 124.3 . .
C9 C4 C5 119.2(2) . .
C9 C4 C10 120.1(2) . .
C5 C4 C10 120.6(2) . .
C6 C5 C4 120.8(2) . .
C6 C5 H5A 119.6 . .
C4 C5 H5A 119.6 . .
C5 C6 C7 120.0(2) . .
C5 C6 C11 120.3(2) . .
C7 C6 C11 119.7(2) . .
C8 C7 C6 118.0(3) . .
C8 C7 H7A 121.0 . .
C6 C7 H7A 121.0 . .
C9 C8 C7 122.9(2) . .
C9 C8 N4 119.3(2) . .
C7 C8 N4 117.8(2) . .
C8 C9 C4 119.0(2) . .
C8 C9 H9A 120.5 . .
C4 C9 H9A 120.5 . .
O2 C10 O1 123.5(3) . .
O2 C10 C4 120.2(2) . .
O1 C10 C4 116.3(2) . .
O4 C11 O3 122.8(2) . .
O4 C11 C6 119.0(2) . .
O3 C11 C6 118.2(3) . .
O4 C11 Cd1 62.01(13) . 1_545
O3 C11 Cd1 61.73(13) . 1_545
C6 C11 Cd1 169.59(19) . 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.2605(19) .
Cd1 O8 2.292(2) .
Cd1 O7 2.307(3) .
Cd1 N2 2.308(2) .
Cd1 O3 2.4233(18) 1_565
Cd1 O4 2.4295(18) 1_565
Cd1 O2 2.6330(18) .
O1 C10 1.264(3) .
O2 C10 1.243(3) .
O3 C11 1.252(3) .
O3 Cd1 2.4233(18) 1_545
O4 C11 1.251(3) .
O4 Cd1 2.4295(18) 1_545
O5 N4 1.221(3) .
O6 N4 1.225(3) .
O7 H1W 0.77(3) .
O7 H2W 0.79(3) .
O8 H3W 0.79(3) .
O8 H4W 0.72(2) .
O9 H5W 0.77(4) .
O9 H6W 0.83(5) .
N1 C2 1.336(3) .
N1 C3 1.355(3) .
N1 C1 1.458(3) .
N2 C2 1.315(4) .
N2 N3 1.378(3) .
N3 C3 1.291(4) .
N4 C8 1.476(3) .
C1 C1 1.520(5) 2_486
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C2 H2A 0.9400 .
C3 H3A 0.9400 .
C4 C9 1.388(3) .
C4 C5 1.392(3) .
C4 C10 1.504(4) .
C5 C6 1.386(4) .
C5 H5A 0.9400 .
C6 C7 1.395(3) .
C6 C11 1.508(3) .
C7 C8 1.378(3) .
C7 H7A 0.9400 .
C8 C9 1.374(4) .
C9 H9A 0.9400 .
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
O7 H1W O4 0.77(3) 2.05(3) 2.809(3) 167(4) 2_565
O7 H2W O9 0.79(3) 1.97(3) 2.750(4) 169(4) 1_465
O8 H3W O2 0.79(3) 2.02(3) 2.751(3) 154(3) 2_576
O8 H4W N3 0.72(2) 2.10(2) 2.821(3) 174(3) 2_576
O9 H5W O1 0.77(4) 2.39(4) 2.928(3) 128(4) 1_545
O9 H6W O4 0.83(5) 2.14(5) 2.938(4) 160(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O8 Cd1 O1 C10 84.33(18) . .
O7 Cd1 O1 C10 -83.95(18) . .
N2 Cd1 O1 C10 -2.1(3) . .
O3 Cd1 O1 C10 -177.33(15) 1_565 .
O4 Cd1 O1 C10 -166.40(18) 1_565 .
O2 Cd1 O1 C10 0.45(16) . .
C11 Cd1 O1 C10 -168.46(17) 1_565 .
O1 Cd1 O2 C10 -0.45(16) . .
O8 Cd1 O2 C10 -93.25(17) . .
O7 Cd1 O2 C10 98.09(17) . .
N2 Cd1 O2 C10 178.28(16) . .
O4 Cd1 O2 C10 15.95(19) 1_565 .
C11 Cd1 O2 C10 25.6(3) 1_565 .
O1 Cd1 N2 C2 -146.1(2) . .
O8 Cd1 N2 C2 127.5(2) . .
O7 Cd1 N2 C2 -60.0(2) . .
O3 Cd1 N2 C2 30.2(2) 1_565 .
O4 Cd1 N2 C2 13.3(3) 1_565 .
O2 Cd1 N2 C2 -148.2(2) . .
C11 Cd1 N2 C2 20.1(2) 1_565 .
O1 Cd1 N2 N3 12.4(3) . .
O8 Cd1 N2 N3 -74.0(2) . .
O7 Cd1 N2 N3 98.5(2) . .
O3 Cd1 N2 N3 -171.3(2) 1_565 .
O4 Cd1 N2 N3 171.76(19) 1_565 .
O2 Cd1 N2 N3 10.3(2) . .
C11 Cd1 N2 N3 178.7(2) 1_565 .
C2 N2 N3 C3 0.3(3) . .
Cd1 N2 N3 C3 -160.4(2) . .
C2 N1 C1 C1 -71.7(4) . 2_486
C3 N1 C1 C1 113.6(3) . 2_486
N3 N2 C2 N1 -0.2(3) . .
Cd1 N2 C2 N1 162.85(17) . .
C3 N1 C2 N2 0.0(3) . .
C1 N1 C2 N2 -175.7(2) . .
N2 N3 C3 N1 -0.3(3) . .
C2 N1 C3 N3 0.2(3) . .
C1 N1 C3 N3 175.8(2) . .
C9 C4 C5 C6 2.3(4) . .
C10 C4 C5 C6 -178.8(3) . .
C4 C5 C6 C7 -1.5(4) . .
C4 C5 C6 C11 -178.9(2) . .
C5 C6 C7 C8 -0.7(4) . .
C11 C6 C7 C8 176.7(2) . .
C6 C7 C8 C9 2.3(4) . .
C6 C7 C8 N4 -176.4(2) . .
O5 N4 C8 C9 167.7(3) . .
O6 N4 C8 C9 -12.0(4) . .
O5 N4 C8 C7 -13.5(4) . .
O6 N4 C8 C7 166.8(3) . .
C7 C8 C9 C4 -1.5(4) . .
N4 C8 C9 C4 177.1(2) . .
C5 C4 C9 C8 -0.8(4) . .
C10 C4 C9 C8 -179.6(2) . .
Cd1 O2 C10 O1 0.8(3) . .
Cd1 O2 C10 C4 -178.3(2) . .
Cd1 O1 C10 O2 -0.9(3) . .
Cd1 O1 C10 C4 178.20(19) . .
C9 C4 C10 O2 151.9(3) . .
C5 C4 C10 O2 -26.9(4) . .
C9 C4 C10 O1 -27.2(4) . .
C5 C4 C10 O1 153.9(2) . .
Cd1 O4 C11 O3 11.2(3) 1_545 .
Cd1 O4 C11 C6 -168.2(2) 1_545 .
Cd1 O3 C11 O4 -11.3(3) 1_545 .
Cd1 O3 C11 C6 168.2(2) 1_545 .
C5 C6 C11 O4 -179.8(3) . .
C7 C6 C11 O4 2.8(4) . .
C5 C6 C11 O3 0.7(4) . .
C7 C6 C11 O3 -176.6(3) . .
C5 C6 C11 Cd1 87.4(11) . 1_545
C7 C6 C11 Cd1 -89.9(11) . 1_545
