#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:59:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179998 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/92/7029211.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_7029211
loop_
_publ_author_name
'Gong, Yun'
'Zhang, Miao Miao'
'Hua, Wei'
'Sun, Jun Liang'
'Shi, Hui Fang'
'Jiang, Peng Gang'
'Liao, Fu Hui'
'Lin, Jian Hua'
_publ_section_title
;
 Metal-organic frameworks built from achiral
 3-(5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)benzoic acid: syntheses and
 structures of metal(II) complexes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              145
_journal_page_last               151
_journal_paper_doi               10.1039/c3dt51736e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C28 H38 Cd N8 O14'
_chemical_formula_weight         823.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 127.380(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.7179(12)
_cell_length_b                   6.9997(4)
_cell_length_c                   19.1087(8)
_cell_measurement_reflns_used    4880
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2079
_cell_measurement_theta_min      3.0062
_cell_volume                     3264.9(3)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5458
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2874
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0349
_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)+(0.0327P)²+5.8186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                2350
_reflns_number_total             2874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51736e.txt
_cod_data_source_block           121109b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      C2/c
_cod_database_code               7029211
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C8 C 0.24120(12) 0.9956(5) 0.4982(2) 0.0108(2) Uani 1 1 d .
Cd1 Cd 0.0000 1.0000 0.5000 0.01029(12) Uani 1 2 d S
O1 O 0.05976(9) 0.9816(3) 0.46635(14) 0.0127(5) Uani 1 1 d .
O2 O 0.02945(9) 0.6921(3) 0.40359(16) 0.0179(5) Uani 1 1 d .
N4 N 0.32140(11) 1.0799(4) 0.55083(17) 0.0108(2) Uani 1 1 d .
H4 H 0.3512 1.1028 0.5573 0.013 Uiso 1 1 calc R
N2 N 0.26286(10) 1.0634(4) 0.58015(17) 0.0106(6) Uani 1 1 d .
N1 N 0.43417(10) 1.3620(4) 0.86245(17) 0.0117(6) Uani 1 1 d .
C10 C 0.35524(13) 1.1978(5) 0.6980(2) 0.0114(7) Uani 1 1 d .
C1 C 0.05881(12) 0.8365(5) 0.4246(2) 0.0111(7) Uani 1 1 d .
C2 C 0.09699(13) 0.8445(5) 0.3995(2) 0.0112(7) Uani 1 1 d .
C5 C 0.16770(12) 0.8452(4) 0.3552(2) 0.0108(2) Uani 1 1 d .
H5 H 0.1915 0.8427 0.3404 0.013 Uiso 1 1 calc R
C7 C 0.14843(12) 0.9256(5) 0.4561(2) 0.0108(2) Uani 1 1 d .
H7 H 0.1586 0.9830 0.5079 0.013 Uiso 1 1 calc R
C6 C 0.18515(12) 0.9218(5) 0.4362(2) 0.0108(2) Uani 1 1 d .
C14 C 0.40958(12) 1.2181(5) 0.7296(2) 0.0108(2) Uani 1 1 d .
H14 H 0.4205 1.1760 0.6962 0.013 Uiso 1 1 calc R
C11 C 0.34190(13) 1.2617(5) 0.7515(2) 0.0108(2) Uani 1 1 d .
H11 H 0.3062 1.2508 0.7332 0.013 Uiso 1 1 calc R
C12 C 0.38203(13) 1.3417(5) 0.8319(2) 0.0127(7) Uani 1 1 d .
H12 H 0.3724 1.3839 0.8670 0.015 Uiso 1 1 calc R
C4 C 0.11524(12) 0.7732(5) 0.2972(2) 0.0108(2) Uani 1 1 d .
H4C H 0.1033 0.7286 0.2424 0.013 Uiso 1 1 calc R
C3 C 0.08038(13) 0.7670(5) 0.3199(2) 0.0124(7) Uani 1 1 d .
H3 H 0.0460 0.7112 0.2821 0.015 Uiso 1 1 calc R
C9 C 0.31357(12) 1.1142(5) 0.6116(2) 0.0100(7) Uani 1 1 d .
C13 C 0.44675(13) 1.3010(5) 0.8104(2) 0.0108(2) Uani 1 1 d .
H13 H 0.4827 1.3155 0.8300 0.013 Uiso 1 1 calc R
N3 N 0.27558(10) 1.0039(4) 0.47807(17) 0.0108(2) Uani 1 1 d .
O4 O 0.21807(9) 0.0051(3) 0.67247(15) 0.0155(5) Uani 1 1 d D
O5 O 0.28865(10) 0.8961(3) 0.34884(15) 0.0170(5) Uani 1 1 d D
O3 O -0.03633(10) 0.6950(4) 0.45713(16) 0.0192(5) Uani 1 1 d D
O6 O 0.41291(10) 0.1479(4) 0.56387(16) 0.0191(6) Uani 1 1 d D
O7 O 0.14832(10) 0.6841(4) 0.15629(17) 0.0227(6) Uani 1 1 d D
H6A H 0.4319(12) 0.041(3) 0.568(2) 0.011(9) Uiso 1 1 d D
H4A H 0.2430(13) 0.025(6) 0.7335(12) 0.040(12) Uiso 1 1 d D
H4B H 0.2363(15) 0.027(6) 0.649(2) 0.044(13) Uiso 1 1 d D
H5A H 0.2874(17) 0.761(3) 0.348(3) 0.036(12) Uiso 1 1 d D
H7A H 0.1682(16) 0.789(4) 0.156(3) 0.051(14) Uiso 1 1 d D
H5B H 0.2814(18) 0.938(5) 0.387(2) 0.044(13) Uiso 1 1 d D
H6B H 0.4237(17) 0.256(3) 0.550(3) 0.049(14) Uiso 1 1 d D
H7B H 0.1622(18) 0.573(3) 0.148(3) 0.058(15) Uiso 1 1 d D
H3A H -0.0196(13) 0.657(6) 0.432(2) 0.038(12) Uiso 1 1 d D
H3B H -0.0743(7) 0.690(6) 0.415(2) 0.047(13) 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'
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
N3 C8 N2 113.5(3) . .
N3 C8 C6 122.1(3) . .
N2 C8 C6 124.4(3) . .
O1 Cd1 O1 180.000(1) 5_576 .
O1 Cd1 O3 98.36(8) 5_576 5_576
O1 Cd1 O3 81.64(8) . 5_576
O1 Cd1 O3 81.64(8) 5_576 .
O1 Cd1 O3 98.36(8) . .
O3 Cd1 O3 180.0 5_576 .
O1 Cd1 N1 90.07(8) 5_576 4_546
O1 Cd1 N1 89.93(8) . 4_546
O3 Cd1 N1 94.65(9) 5_576 4_546
O3 Cd1 N1 85.35(9) . 4_546
O1 Cd1 N1 89.93(8) 5_576 8_475
O1 Cd1 N1 90.07(8) . 8_475
O3 Cd1 N1 85.35(9) 5_576 8_475
O3 Cd1 N1 94.65(9) . 8_475
N1 Cd1 N1 180.0 4_546 8_475
C1 O1 Cd1 120.06(19) . .
C9 N4 N3 109.8(2) . .
C9 N4 H4 125.1 . .
N3 N4 H4 125.1 . .
C9 N2 C8 103.4(2) . .
C13 N1 C12 116.9(3) . .
C13 N1 Cd1 121.6(2) . 4_556
C12 N1 Cd1 121.5(2) . 4_556
C11 C10 C14 117.4(3) . .
C11 C10 C9 120.9(3) . .
C14 C10 C9 121.7(3) . .
O2 C1 O1 125.6(3) . .
O2 C1 C2 118.4(3) . .
O1 C1 C2 116.1(3) . .
C7 C2 C3 120.2(3) . .
C7 C2 C1 120.2(3) . .
C3 C2 C1 119.5(3) . .
C4 C5 C6 120.2(3) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C2 C7 C6 120.5(3) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C6 C5 118.6(3) . .
C7 C6 C8 121.4(3) . .
C5 C6 C8 120.0(3) . .
C13 C14 C10 119.2(3) . .
C13 C14 H14 120.4 . .
C10 C14 H14 120.4 . .
C12 C11 C10 119.3(3) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
N1 C12 C11 123.6(3) . .
N1 C12 H12 118.2 . .
C11 C12 H12 118.2 . .
C3 C4 C5 120.7(3) . .
C3 C4 H4C 119.7 . .
C5 C4 H4C 119.7 . .
C4 C3 C2 119.5(3) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
N2 C9 N4 109.6(3) . .
N2 C9 C10 126.7(3) . .
N4 C9 C10 123.7(3) . .
N1 C13 C14 123.6(3) . .
N1 C13 H13 118.2 . .
C14 C13 H13 118.2 . .
C8 N3 N4 103.6(2) . .
H4A O4 H4B 108(2) . .
H5A O5 H5B 107(2) . .
Cd1 O3 H3A 98(2) . .
Cd1 O3 H3B 115(3) . .
H3A O3 H3B 109(2) . .
H6A O6 H6B 112(2) . .
H7A O7 H7B 106(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C8 N3 1.326(4) .
C8 N2 1.362(4) .
C8 C6 1.469(4) .
Cd1 O1 2.287(2) 5_576
Cd1 O1 2.287(2) .
Cd1 O3 2.316(2) 5_576
Cd1 O3 2.316(2) .
Cd1 N1 2.340(3) 4_546
Cd1 N1 2.340(3) 8_475
O1 C1 1.281(4) .
O2 C1 1.248(4) .
N4 C9 1.343(4) .
N4 N3 1.349(4) .
N4 H4 0.8600 .
N2 C9 1.333(4) .
N1 C13 1.337(4) .
N1 C12 1.338(4) .
N1 Cd1 2.340(3) 4_556
C10 C11 1.385(4) .
C10 C14 1.396(4) .
C10 C9 1.464(4) .
C1 C2 1.515(4) .
C2 C7 1.383(4) .
C2 C3 1.387(4) .
C5 C4 1.382(4) .
C5 C6 1.401(4) .
C5 H5 0.9300 .
C7 C6 1.393(4) .
C7 H7 0.9300 .
C14 C13 1.373(4) .
C14 H14 0.9300 .
C11 C12 1.377(4) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C4 C3 1.378(4) .
C4 H4C 0.9300 .
C3 H3 0.9300 .
C13 H13 0.9300 .
O4 H4A 0.939(18) .
O4 H4B 0.926(18) .
O5 H5A 0.943(18) .
O5 H5B 0.929(18) .
O3 H3A 0.931(18) .
O3 H3B 0.932(18) .
O6 H6A 0.917(17) .
O6 H6B 0.922(18) .
O7 H7A 0.955(18) .
O7 H7B 0.946(18) .
