#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:33:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180085 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/31/7053105.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_7053105
loop_
_publ_author_name
'zhou, Xiaojing'
'Zhang, Zhijuan'
'Li, Baiyan'
'Yang, Fen'
'Peng, Yu'
'Li, Guanghua'
'Shi, Zhan'
'Feng, Shouhua'
'Li, Jing'
_publ_section_title
;
 Two three-dimensional metal--organic frameworks constructed by
 thiazole-spaced pyridinecarboxylates exhibiting selective gas sorption or
 antiferromagnetic coupling
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              425
_journal_paper_doi               10.1039/c2nj40805h
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C23 H29 Cd N5 O9 S2'
_chemical_formula_sum            'C23 H29 Cd N5 O9 S2'
_chemical_formula_weight         696.03
_chemical_melting_point          ?
_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                 100.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2067(18)
_cell_length_b                   19.017(4)
_cell_length_c                   16.825(3)
_cell_measurement_reflns_used    5090
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.63
_cell_volume                     2895.9(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16196
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.8418
_exptl_absorpt_correction_T_min  0.7957
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
The Platon SQUEEZE procedure was applied to recover 338 electrons per
unit cell in one void (total volume 1048 A3); there are 85 electrons
per formula unit. Solvent water and DMF molecules (10 electrons/H2O,
40 electrons/DMF) were present, and the electrons recovered by
SQUEEZE have been assigned as 4 water molecules and one DMF per
formula unit. These four water and one DMF molecules have been included
in the formula for the calculation of intensive properties.
;
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0374
_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)+(0.0039P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                3507
_reflns_number_total             5090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40805h.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      p2(1)/c
_cod_database_code               7053105
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
Cd1 Cd 0.18226(3) 0.440270(13) 0.017154(16) 0.02446(9) Uani 1 1 d .
S1 S 0.03125(12) 0.66556(5) -0.18486(6) 0.0358(3) Uani 1 1 d .
S2 S 0.42510(13) 0.23636(5) 0.20953(6) 0.0390(3) Uani 1 1 d .
O1 O 0.0517(3) 0.55179(13) -0.06179(14) 0.0339(7) Uani 1 1 d .
O2 O 0.2579(3) 0.50311(12) -0.08532(15) 0.0344(7) Uani 1 1 d .
O3 O 0.2544(3) 0.35116(13) 0.11539(17) 0.0457(8) Uani 1 1 d .
O4 O 0.3970(3) 0.36343(13) 0.02319(17) 0.0455(8) Uani 1 1 d .
N1 N -0.0625(4) 0.86249(15) -0.42045(18) 0.0306(8) Uani 1 1 d .
N2 N 0.2275(4) 0.65714(16) -0.27558(19) 0.0378(9) Uani 1 1 d .
N3 N 0.7183(4) 0.02351(15) 0.38731(17) 0.0271(8) Uani 1 1 d .
N4 N 0.6429(4) 0.18966(16) 0.14847(19) 0.0377(9) Uani 1 1 d .
C1 C -0.1052(5) 0.8533(2) -0.3488(3) 0.0419(11) Uani 1 1 d .
H1 H -0.1744 0.8841 -0.3344 0.080 Uiso 1 1 calc .
C2 C -0.0507(5) 0.8001(2) -0.2958(2) 0.0432(12) Uani 1 1 d .
H2 H -0.0830 0.7955 -0.2468 0.080 Uiso 1 1 calc .
C3 C 0.0522(5) 0.75345(19) -0.3160(2) 0.0302(10) Uani 1 1 d .
C4 C 0.1005(5) 0.7639(2) -0.3879(3) 0.0490(13) Uani 1 1 d .
H4 H 0.1715 0.7345 -0.4031 0.080 Uiso 1 1 calc .
C5 C 0.0414(6) 0.8190(2) -0.4370(3) 0.0521(14) Uani 1 1 d .
H5 H 0.0765 0.8261 -0.4848 0.080 Uiso 1 1 calc .
C6 C 0.1114(4) 0.69398(18) -0.2640(2) 0.0290(9) Uani 1 1 d .
C7 C 0.1628(4) 0.59964(18) -0.1664(2) 0.0281(9) Uani 1 1 d .
C8 C 0.2576(5) 0.60352(19) -0.2205(2) 0.0352(10) Uani 1 1 d .
C9 C 0.1570(4) 0.54811(18) -0.0998(2) 0.0255(9) Uani 1 1 d .
C10 C 0.3887(5) 0.5567(2) -0.2240(3) 0.0566(14) Uani 1 1 d .
H10A H 0.3548 0.5106 -0.2415 0.080 Uiso 1 1 calc R
H10B H 0.4495 0.5538 -0.1712 0.080 Uiso 1 1 calc R
H10C H 0.4453 0.5760 -0.2614 0.080 Uiso 1 1 calc R
C11 C 0.6135(5) 0.06949(19) 0.3985(2) 0.0309(10) Uani 1 1 d .
H11 H 0.5744 0.0667 0.4456 0.080 Uiso 1 1 calc .
C12 C 0.5614(5) 0.12101(19) 0.3423(2) 0.0342(10) Uani 1 1 d .
H12 H 0.4891 0.1523 0.3520 0.080 Uiso 1 1 calc .
C13 C 0.6180(5) 0.12576(18) 0.2711(2) 0.0311(10) Uani 1 1 d .
C14 C 0.7239(5) 0.0760(2) 0.2590(2) 0.0405(11) Uani 1 1 d .
H14 H 0.7615 0.0759 0.2113 0.080 Uiso 1 1 calc .
C15 C 0.7721(5) 0.0269(2) 0.3185(2) 0.0371(11) Uani 1 1 d .
H15 H 0.8446 -0.0051 0.3106 0.080 Uiso 1 1 calc .
C16 C 0.5720(5) 0.18003(18) 0.2090(2) 0.0322(10) Uani 1 1 d .
C17 C 0.4609(5) 0.27531(19) 0.1231(2) 0.0345(10) Uani 1 1 d .
C18 C 0.5802(5) 0.2438(2) 0.0999(2) 0.0384(11) Uani 1 1 d .
C19 C 0.3653(5) 0.3342(2) 0.0846(2) 0.0349(10) Uani 1 1 d .
C20 C 0.6451(6) 0.2609(2) 0.0262(3) 0.0599(15) Uani 1 1 d .
H20A H 0.5983 0.2326 -0.0184 0.080 Uiso 1 1 calc R
H20B H 0.7492 0.2514 0.0372 0.080 Uiso 1 1 calc R
H20C H 0.6291 0.3097 0.0130 0.080 Uiso 1 1 calc R
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'
S S 0.1246 0.1234 '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
O2 Cd1 N3 91.70(10) . 2_655
O2 Cd1 N1 88.62(10) . 2_544
N3 Cd1 N1 174.76(11) 2_655 2_544
O2 Cd1 O3 143.61(10) . .
N3 Cd1 O3 88.86(10) 2_655 .
N1 Cd1 O3 93.98(10) 2_544 .
O2 Cd1 O1 127.53(9) . 3_565
N3 Cd1 O1 90.16(10) 2_655 3_565
N1 Cd1 O1 85.51(10) 2_544 3_565
O3 Cd1 O1 88.85(9) . 3_565
O2 Cd1 O4 89.31(9) . .
N3 Cd1 O4 99.53(11) 2_655 .
N1 Cd1 O4 85.70(11) 2_544 .
O3 Cd1 O4 54.83(9) . .
O1 Cd1 O4 141.78(8) 3_565 .
O2 Cd1 C19 116.37(12) . .
N3 Cd1 C19 94.64(11) 2_655 .
N1 Cd1 C19 89.90(12) 2_544 .
O3 Cd1 C19 27.56(10) . .
O1 Cd1 C19 115.71(11) 3_565 .
O4 Cd1 C19 27.26(10) . .
C6 S1 C7 88.90(18) . .
C17 S2 C16 89.47(19) . .
C9 O1 Cd1 167.9(2) . 3_565
C9 O2 Cd1 100.6(2) . .
C19 O3 Cd1 92.4(2) . .
C19 O4 Cd1 89.5(2) . .
C5 N1 C1 116.4(3) . .
C5 N1 Cd1 121.1(2) . 2_554
C1 N1 Cd1 122.1(3) . 2_554
C6 N2 C8 111.3(3) . .
C15 N3 C11 118.6(3) . .
C15 N3 Cd1 118.0(2) . 2_645
C11 N3 Cd1 123.3(2) . 2_645
C16 N4 C18 110.5(3) . .
N1 C1 C2 122.8(4) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C1 C2 C3 119.6(4) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C4 C3 C2 118.0(3) . .
C4 C3 C6 119.2(4) . .
C2 C3 C6 122.8(3) . .
C3 C4 C5 118.6(4) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
N1 C5 C4 124.4(4) . .
N1 C5 H5 117.8 . .
C4 C5 H5 117.8 . .
N2 C6 C3 122.8(3) . .
N2 C6 S1 114.8(3) . .
C3 C6 S1 122.4(3) . .
C8 C7 C9 130.2(3) . .
C8 C7 S1 110.5(3) . .
C9 C7 S1 119.2(3) . .
N2 C8 C7 114.4(4) . .
N2 C8 C10 118.5(3) . .
C7 C8 C10 127.1(3) . .
O2 C9 O1 123.6(3) . .
O2 C9 C7 117.7(3) . .
O1 C9 C7 118.8(3) . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N3 C11 C12 122.2(3) . .
N3 C11 H11 118.9 . .
C12 C11 H11 118.9 . .
C11 C12 C13 119.7(4) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C12 C13 C14 117.5(3) . .
C12 C13 C16 123.4(4) . .
C14 C13 C16 119.1(3) . .
C15 C14 C13 119.4(4) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
N3 C15 C14 122.5(4) . .
N3 C15 H15 118.7 . .
C14 C15 H15 118.7 . .
N4 C16 C13 121.7(4) . .
N4 C16 S2 114.6(3) . .
C13 C16 S2 123.6(3) . .
C18 C17 C19 130.0(4) . .
C18 C17 S2 109.9(3) . .
C19 C17 S2 120.0(3) . .
C17 C18 N4 115.5(3) . .
C17 C18 C20 126.8(4) . .
N4 C18 C20 117.7(4) . .
O4 C19 O3 123.3(4) . .
O4 C19 C17 118.8(4) . .
O3 C19 C17 117.9(4) . .
O4 C19 Cd1 63.3(2) . .
O3 C19 Cd1 60.1(2) . .
C17 C19 Cd1 177.9(3) . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.308(2) .
Cd1 N3 2.321(3) 2_655
Cd1 N1 2.322(3) 2_544
Cd1 O3 2.375(3) .
Cd1 O1 2.412(3) 3_565
Cd1 O4 2.446(3) .
Cd1 C19 2.738(4) .
S1 C6 1.724(4) .
S1 C7 1.731(4) .
S2 C17 1.717(4) .
S2 C16 1.727(4) .
O1 C9 1.257(4) .
O1 Cd1 2.412(3) 3_565
O2 C9 1.254(4) .
O3 C19 1.268(5) .
O4 C19 1.254(4) .
N1 C5 1.332(5) .
N1 C1 1.346(5) .
N1 Cd1 2.322(3) 2_554
N2 C6 1.322(5) .
N2 C8 1.371(4) .
N3 C15 1.341(5) .
N3 C11 1.341(5) .
N3 Cd1 2.321(3) 2_645
N4 C16 1.319(5) .
N4 C18 1.374(5) .
C1 C2 1.382(5) .
C1 H1 0.9300 .
C2 C3 1.384(5) .
C2 H2 0.9300 .
C3 C4 1.378(5) .
C3 C6 1.472(5) .
C4 C5 1.382(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C7 C8 1.374(5) .
C7 C9 1.498(5) .
C8 C10 1.509(5) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.385(5) .
C11 H11 0.9300 .
C12 C13 1.394(5) .
C12 H12 0.9300 .
C13 C14 1.401(5) .
C13 C16 1.475(5) .
C14 C15 1.382(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C17 C18 1.369(5) .
C17 C19 1.496(5) .
C18 C20 1.507(5) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.017 0.000 0.000 524.1 169.4
2 0.035 0.500 0.500 524.1 169.2
