#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/15/7221578.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_7221578
loop_
_publ_author_name
'Xue, Li-Ping'
'Li, Zhao-Hao'
'Ma, Lu-Fang'
'Wang, Li-Ya'
_publ_section_title
;
 Crystal engineering of cadmium coordination polymers decorated with
 nitro-functionalized thiophene-2,5-dicarboxylate and structurally related
 bis(imidazole) ligands with varying flexibility
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6441
_journal_paper_doi               10.1039/C5CE01248A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C17 H21 Cd N5 O8 S'
_chemical_formula_weight         567.85
_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_block_doi                 10.5517/cc144nmk
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-03 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.858(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.331(2)
_cell_length_b                   13.446(3)
_cell_length_c                   16.673(3)
_cell_measurement_reflns_used    7023
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.55
_cell_volume                     2164.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13032
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.7602
_exptl_absorpt_correction_T_min  0.7078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.743
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0507
_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)+(0.0588P)²+8.8388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                3434
_reflns_number_total             3834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01248a2.cif
_cod_data_source_block           lpxue
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7221578--7221582.cif.
;
_cod_original_cell_volume        2164.3(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7221578
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
C16 C 0.3118(6) 0.5529(5) 1.1433(4) 0.0463(14) Uani 1 1 d .
C15 C 0.2529(6) 0.4331(5) 1.2066(4) 0.0480(14) Uani 1 1 d .
H15 H 0.2348 0.3962 1.2486 0.058 Uiso 1 1 calc R
N2 N 0.3010(5) 0.5297(4) 1.2169(3) 0.0464(12) Uani 1 1 d .
Cd1 Cd 0.37268(4) 0.89355(3) 0.84863(3) 0.03417(16) Uani 1 1 d .
S1 S -0.09035(13) 0.94166(10) 0.87105(8) 0.0329(3) Uani 1 1 d .
O1 O 0.1883(5) 0.9519(4) 0.8729(4) 0.0666(14) Uani 1 1 d .
O2 O 0.2363(5) 1.1060(4) 0.9146(5) 0.095(2) Uani 1 1 d .
O3 O -0.4485(4) 1.0063(3) 0.8891(3) 0.0459(10) Uani 1 1 d .
O4 O -0.3810(4) 0.8702(3) 0.8421(3) 0.0536(11) Uani 1 1 d .
O5 O -0.0038(6) 1.2246(4) 0.9284(4) 0.0786(16) Uani 1 1 d .
O7 O 0.4696(5) 0.8527(4) 0.9976(3) 0.0612(12) Uani 1 1 d .
H1W H 0.5571 0.8475 1.0209 0.073 Uiso 1 1 d R
H2W H 0.4422 0.8917 1.0284 0.073 Uiso 1 1 d R
N1 N 0.3174(4) 0.7309(3) 0.8241(3) 0.0366(10) Uani 1 1 d .
N3 N 0.2272(5) 0.5849(3) 0.8329(3) 0.0347(10) Uani 1 1 d .
N4 N 0.2753(5) 0.4759(4) 1.0876(3) 0.0508(13) Uani 1 1 d .
N5 N -0.0251(9) 1.2712(6) 0.9798(6) 0.100(3) Uani 1 1 d .
C1 C 0.1603(5) 1.0342(5) 0.8932(4) 0.0386(12) Uani 1 1 d .
C2 C 0.0140(5) 1.0447(4) 0.8928(3) 0.0306(11) Uani 1 1 d .
C3 C -0.0563(5) 1.1231(4) 0.9091(3) 0.0332(11) Uani 1 1 d .
C4 C -0.1912(5) 1.1015(4) 0.9060(4) 0.0358(12) Uani 1 1 d .
H4 H -0.2501 1.1475 0.9169 0.043 Uiso 1 1 calc R
C5 C -0.2243(5) 1.0051(4) 0.8850(3) 0.0303(11) Uani 1 1 d .
C6 C -0.3599(5) 0.9558(4) 0.8709(3) 0.0365(12) Uani 1 1 d .
C7 C 0.4124(6) 0.6575(5) 0.8266(4) 0.0458(14) Uani 1 1 d .
H7 H 0.5000 0.6684 0.8245 0.055 Uiso 1 1 calc R
C8 C 0.3596(6) 0.5694(5) 0.8325(4) 0.0448(14) Uani 1 1 d .
H8 H 0.4033 0.5083 0.8358 0.054 Uiso 1 1 calc R
C9 C 0.2069(5) 0.6848(4) 0.8273(3) 0.0341(11) Uani 1 1 d .
C10 C 0.0757(6) 0.7317(5) 0.8242(5) 0.0566(18) Uani 1 1 d .
H10A H 0.0639 0.7225 0.8783 0.085 Uiso 1 1 calc R
H10B H -0.0004 0.7016 0.7794 0.085 Uiso 1 1 calc R
H10C H 0.0785 0.8016 0.8129 0.085 Uiso 1 1 calc R
C11 C 0.1342(6) 0.5094(4) 0.8446(4) 0.0403(13) Uani 1 1 d .
H11A H 0.1619 0.4447 0.8306 0.048 Uiso 1 1 calc R
H11B H 0.0409 0.5224 0.8051 0.048 Uiso 1 1 calc R
C12 C 0.1338(6) 0.5068(4) 0.9350(4) 0.0413(13) Uani 1 1 d .
H12A H 0.0625 0.4613 0.9374 0.050 Uiso 1 1 calc R
H12B H 0.1113 0.5725 0.9503 0.050 Uiso 1 1 calc R
C13 C 0.2725(7) 0.4744(6) 0.9997(4) 0.0580(18) Uani 1 1 d .
H13A H 0.2930 0.4076 0.9857 0.070 Uiso 1 1 calc R
H13B H 0.3444 0.5182 0.9953 0.070 Uiso 1 1 calc R
C14 C 0.2360(7) 0.4001(5) 1.1285(4) 0.0538(16) Uani 1 1 d .
H14 H 0.2037 0.3377 1.1061 0.065 Uiso 1 1 calc R
O8 O 0.7010(12) 0.8015(8) 0.6750(10) 0.231(7) Uani 1 1 d .
H3W H 0.7229 0.7409 0.6731 0.277 Uiso 1 1 d R
H4W H 0.6832 0.8097 0.7206 0.277 Uiso 1 1 d R
C17 C 0.3666(9) 0.6499(6) 1.1245(6) 0.075(2) Uani 1 1 d .
H17A H 0.3871 0.6929 1.1735 0.112 Uiso 1 1 calc R
H17B H 0.2983 0.6807 1.0758 0.112 Uiso 1 1 calc R
H17C H 0.4494 0.6383 1.1124 0.112 Uiso 1 1 calc R
O6 O 0.0420(12) 1.2636(6) 0.8770(6) 0.147(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'
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'
S S 0.1246 0.1234 '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
N2 C16 N4 111.4(6) . .
N2 C16 C17 124.5(6) . .
N4 C16 C17 123.9(6) . .
C14 C15 N2 110.6(6) . .
C14 C15 H15 124.7 . .
N2 C15 H15 124.7 . .
C16 N2 C15 104.8(5) . .
C16 N2 Cd1 133.1(5) . 4_576
C15 N2 Cd1 121.4(4) . 4_576
O1 Cd1 N1 101.31(17) . .
O1 Cd1 N2 90.6(2) . 4_575
N1 Cd1 N2 106.68(18) . 4_575
O1 Cd1 O3 111.41(16) . 1_655
N1 Cd1 O3 144.74(15) . 1_655
N2 Cd1 O3 86.33(16) 4_575 1_655
O1 Cd1 O7 87.8(2) . .
N1 Cd1 O7 87.17(17) . .
N2 Cd1 O7 166.10(18) 4_575 .
O3 Cd1 O7 81.44(16) 1_655 .
O1 Cd1 O4 164.17(16) . 1_655
N1 Cd1 O4 93.66(14) . 1_655
N2 Cd1 O4 90.09(16) 4_575 1_655
O3 Cd1 O4 52.86(14) 1_655 1_655
O7 Cd1 O4 87.80(17) . 1_655
C5 S1 C2 92.7(2) . .
C1 O1 Cd1 132.2(4) . .
C6 O3 Cd1 98.7(3) . 1_455
C6 O4 Cd1 84.9(3) . 1_455
N5 O5 O6 120.7(8) . .
N5 O5 C3 121.4(6) . .
O6 O5 C3 116.6(6) . .
Cd1 O7 H1W 118.5 . .
Cd1 O7 H2W 112.3 . .
H1W O7 H2W 107.7 . .
C9 N1 C7 106.2(5) . .
C9 N1 Cd1 128.0(4) . .
C7 N1 Cd1 123.7(4) . .
C9 N3 C8 106.1(5) . .
C9 N3 C11 127.2(5) . .
C8 N3 C11 126.5(5) . .
C16 N4 C14 106.7(5) . .
C16 N4 C13 127.1(6) . .
C14 N4 C13 126.2(6) . .
O2 C1 O1 127.5(5) . .
O2 C1 C2 117.8(5) . .
O1 C1 C2 114.7(5) . .
C3 C2 C1 132.3(5) . .
C3 C2 S1 109.2(4) . .
C1 C2 S1 118.5(4) . .
C2 C3 C4 115.1(5) . .
C2 C3 O5 125.8(5) . .
C4 C3 O5 119.1(5) . .
C5 C4 C3 111.3(5) . .
C5 C4 H4 124.3 . .
C3 C4 H4 124.3 . .
C4 C5 C6 127.1(5) . .
C4 C5 S1 111.7(4) . .
C6 C5 S1 121.1(4) . .
O4 C6 O3 123.5(5) . .
O4 C6 C5 120.1(5) . .
O3 C6 C5 116.3(5) . .
C8 C7 N1 109.5(5) . .
C8 C7 H7 125.2 . .
N1 C7 H7 125.2 . .
C7 C8 N3 107.5(5) . .
C7 C8 H8 126.3 . .
N3 C8 H8 126.3 . .
N1 C9 N3 110.7(5) . .
N1 C9 C10 126.5(5) . .
N3 C9 C10 122.8(5) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N3 C11 C12 112.7(4) . .
N3 C11 H11A 109.1 . .
C12 C11 H11A 109.1 . .
N3 C11 H11B 109.1 . .
C12 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
C11 C12 C13 112.2(5) . .
C11 C12 H12A 109.2 . .
C13 C12 H12A 109.2 . .
C11 C12 H12B 109.2 . .
C13 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
N4 C13 C12 112.7(5) . .
N4 C13 H13A 109.1 . .
C12 C13 H13A 109.1 . .
N4 C13 H13B 109.1 . .
C12 C13 H13B 109.1 . .
H13A C13 H13B 107.8 . .
C15 C14 N4 106.4(6) . .
C15 C14 H14 126.8 . .
N4 C14 H14 126.8 . .
H3W O8 H4W 107.7 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C16 N2 1.309(8) .
C16 N4 1.351(8) .
C16 C17 1.498(10) .
C15 C14 1.327(9) .
C15 N2 1.380(8) .
C15 H15 0.9300 .
N2 Cd1 2.298(5) 4_576
Cd1 O1 2.226(4) .
Cd1 N1 2.261(5) .
Cd1 N2 2.298(5) 4_575
Cd1 O3 2.298(4) 1_655
Cd1 O7 2.389(5) .
Cd1 O4 2.604(4) 1_655
S1 C5 1.711(5) .
S1 C2 1.713(5) .
O1 C1 1.222(7) .
O2 C1 1.215(8) .
O3 C6 1.261(7) .
O3 Cd1 2.298(4) 1_455
O4 C6 1.235(7) .
O4 Cd1 2.604(4) 1_455
O5 N5 1.144(8) .
O5 O6 1.233(9) .
O5 C3 1.461(7) .
O7 H1W 0.8500 .
O7 H2W 0.8500 .
N1 C9 1.317(7) .
N1 C7 1.382(7) .
N3 C9 1.358(7) .
N3 C8 1.386(7) .
N3 C11 1.458(7) .
N4 C14 1.367(9) .
N4 C13 1.455(8) .
C1 C2 1.515(7) .
C2 C3 1.361(7) .
C3 C4 1.406(7) .
C4 C5 1.355(7) .
C4 H4 0.9300 .
C5 C6 1.490(7) .
C7 C8 1.323(9) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.479(7) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.509(8) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.519(8) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14 0.9300 .
O8 H3W 0.8500 .
O8 H4W 0.8499 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
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 O2 0.85 2.11 2.918(7) 157.7 3_677
O7 H2W O3 0.85 1.93 2.740(6) 159.5 3_577
O8 H3W O2 0.85 2.46 3.202(14) 146.6 2_646
O8 H4W O4 0.85 2.48 3.319(15) 167.9 1_655
