#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/15/7221579.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_7221579
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            'C18 H21 Cd N5 O7 S'
_chemical_formula_weight         563.86
_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/cc144nnl
_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                 107.867(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.941(2)
_cell_length_b                   24.440(8)
_cell_length_c                   13.040(4)
_cell_measurement_reflns_used    1147
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.64
_cell_measurement_theta_min      2.34
_cell_volume                     2105.4(11)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1114
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15637
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.7884
_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.440
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0871
_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)+(0.0771P)²+14.1944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.2101
_reflns_number_gt                2444
_reflns_number_total             3918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01248a2.cif
_cod_data_source_block           a
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7221579
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
C1 C 0.8472(16) 0.8481(4) 0.7588(7) 0.027(2) Uani 1 1 d .
C2 C 0.7572(15) 0.8295(4) 0.6371(8) 0.031(2) Uani 1 1 d .
C3 C 0.7252(15) 0.8595(5) 0.5447(9) 0.035(2) Uani 1 1 d .
C4 C 0.6327(15) 0.8297(4) 0.4481(9) 0.034(3) Uani 1 1 d .
H4 H 0.5997 0.8445 0.3792 0.040 Uiso 1 1 calc R
C5 C 0.5992(15) 0.7771(4) 0.4701(8) 0.032(2) Uani 1 1 d .
C6 C 0.4995(16) 0.7328(5) 0.3969(9) 0.037(3) Uani 1 1 d .
C7 C 1.1538(17) 0.7861(5) 0.5544(10) 0.045(3) Uani 1 1 d .
H7 H 1.1493 0.7562 0.5976 0.054 Uiso 1 1 calc R
C8 C 1.1007(17) 0.7852(5) 0.4487(10) 0.045(3) Uani 1 1 d .
H8 H 1.0523 0.7553 0.4041 0.055 Uiso 1 1 calc R
C9 C 1.253(2) 0.9275(5) 0.5071(12) 0.056(4) Uani 1 1 d .
H9A H 1.1294 0.9479 0.4793 0.084 Uiso 1 1 calc R
H9B H 1.3381 0.9337 0.4627 0.084 Uiso 1 1 calc R
H9C H 1.3211 0.9391 0.5794 0.084 Uiso 1 1 calc R
C10 C 1.2049(17) 0.8687(5) 0.5068(9) 0.042(3) Uani 1 1 d .
C11 C 1.1103(19) 0.8540(6) 0.3060(9) 0.050(3) Uani 1 1 d .
H11A H 1.1259 0.8214 0.2668 0.060 Uiso 1 1 calc R
H11B H 1.2191 0.8789 0.3059 0.060 Uiso 1 1 calc R
C12 C 0.9112(18) 0.8807(5) 0.2470(9) 0.045(3) Uani 1 1 d .
H12A H 0.8848 0.9105 0.2900 0.054 Uiso 1 1 calc R
H12B H 0.8027 0.8542 0.2359 0.054 Uiso 1 1 calc R
C13 C 0.9162(19) 0.9029(5) 0.1372(9) 0.047(3) Uani 1 1 d .
H13A H 1.0219 0.9304 0.1497 0.056 Uiso 1 1 calc R
H13B H 0.9519 0.8732 0.0971 0.056 Uiso 1 1 calc R
C14 C 0.7199(18) 0.9279(5) 0.0693(9) 0.040(3) Uani 1 1 d .
H14A H 0.7372 0.9414 0.0027 0.048 Uiso 1 1 calc R
H14B H 0.6163 0.8997 0.0509 0.048 Uiso 1 1 calc R
C15 C 0.8749(18) 1.0457(5) 0.0847(10) 0.052(3) Uani 1 1 d .
H15A H 1.0072 1.0376 0.1327 0.078 Uiso 1 1 calc R
H15B H 0.8599 1.0846 0.0750 0.078 Uiso 1 1 calc R
H15C H 0.8585 1.0285 0.0163 0.078 Uiso 1 1 calc R
C16 C 0.7194(16) 1.0247(5) 0.1310(8) 0.035(3) Uani 1 1 d .
C17 C 0.4938(17) 1.0200(5) 0.2151(10) 0.046(3) Uani 1 1 d .
H17 H 0.4084 1.0294 0.2550 0.056 Uiso 1 1 calc R
C18 C 0.5064(16) 0.9686(5) 0.1744(9) 0.038(3) Uani 1 1 d .
H18 H 0.4321 0.9377 0.1800 0.046 Uiso 1 1 calc R
Cd1 Cd 1.34568(12) 0.85607(3) 0.77063(6) 0.0351(3) Uani 1 1 d .
N1 N 1.2193(14) 0.8397(4) 0.5931(8) 0.041(2) Uani 1 1 d .
N2 N 1.1320(14) 0.8388(4) 0.4164(8) 0.046(3) Uani 1 1 d .
N3 N 0.6518(14) 0.9727(4) 0.1236(7) 0.039(2) Uani 1 1 d .
N4 N 0.6259(13) 1.0555(4) 0.1884(7) 0.039(2) Uani 1 1 d .
N5 N 0.7766(15) 0.9168(4) 0.5451(9) 0.043(2) Uani 1 1 d .
O1 O 1.0263(10) 0.8409(3) 0.7976(6) 0.040(2) Uani 1 1 d .
O2 O 0.7125(10) 0.8633(3) 0.7940(6) 0.0358(18) Uani 1 1 d .
O3 O 0.4401(12) 0.7420(3) 0.2958(6) 0.047(2) Uani 1 1 d .
O4 O 0.4740(11) 0.6866(3) 0.4368(6) 0.0405(19) Uani 1 1 d .
O5 O 0.7345(15) 0.9400(4) 0.4573(8) 0.067(3) Uani 1 1 d .
O6 O 0.8582(14) 0.9389(4) 0.6310(7) 0.059(2) Uani 1 1 d .
O7 O 0.3797(15) 0.8369(4) 0.1433(8) 0.073(3) Uani 1 1 d .
H1W H 0.4062 0.8306 0.0850 0.087 Uiso 1 1 d R
H2W H 0.3975 0.8101 0.1868 0.087 Uiso 1 1 d R
S1 S 0.6793(4) 0.76417(11) 0.6074(2) 0.0359(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'
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
O1 C1 O2 134.4(10) . .
O1 C1 C2 114.7(9) . .
O2 C1 C2 110.7(9) . .
C3 C2 C1 129.4(10) . .
C3 C2 S1 110.5(8) . .
C1 C2 S1 120.1(8) . .
C2 C3 C4 114.3(10) . .
C2 C3 N5 122.9(10) . .
C4 C3 N5 122.8(10) . .
C5 C4 C3 111.0(10) . .
C5 C4 H4 124.5 . .
C3 C4 H4 124.5 . .
C4 C5 C6 129.8(10) . .
C4 C5 S1 111.7(8) . .
C6 C5 S1 118.4(8) . .
O3 C6 O4 122.4(10) . .
O3 C6 C5 118.7(10) . .
O4 C6 C5 118.9(10) . .
O3 C6 Cd1 64.9(6) . 4_475
O4 C6 Cd1 57.8(5) . 4_475
C5 C6 Cd1 174.3(8) . 4_475
C8 C7 N1 110.1(11) . .
C8 C7 H7 125.0 . .
N1 C7 H7 125.0 . .
C7 C8 N2 106.2(11) . .
C7 C8 H8 126.9 . .
N2 C8 H8 126.9 . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N1 C10 N2 111.7(11) . .
N1 C10 C9 124.7(12) . .
N2 C10 C9 123.6(11) . .
N2 C11 C12 114.7(9) . .
N2 C11 H11A 108.6 . .
C12 C11 H11A 108.6 . .
N2 C11 H11B 108.6 . .
C12 C11 H11B 108.6 . .
H11A C11 H11B 107.6 . .
C11 C12 C13 110.4(10) . .
C11 C12 H12A 109.6 . .
C13 C12 H12A 109.6 . .
C11 C12 H12B 109.6 . .
C13 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
C14 C13 C12 114.5(10) . .
C14 C13 H13A 108.6 . .
C12 C13 H13A 108.6 . .
C14 C13 H13B 108.6 . .
C12 C13 H13B 108.6 . .
H13A C13 H13B 107.6 . .
N3 C14 C13 112.8(9) . .
N3 C14 H14A 109.0 . .
C13 C14 H14A 109.0 . .
N3 C14 H14B 109.0 . .
C13 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N3 C16 N4 110.3(10) . .
N3 C16 C15 125.4(10) . .
N4 C16 C15 124.3(10) . .
C18 C17 N4 110.4(10) . .
C18 C17 H17 124.8 . .
N4 C17 H17 124.8 . .
N3 C18 C17 105.3(10) . .
N3 C18 H18 127.3 . .
C17 C18 H18 127.3 . .
N4 Cd1 N1 113.5(3) 3_776 .
N4 Cd1 O4 103.5(3) 3_776 4_676
N1 Cd1 O4 143.0(3) . 4_676
N4 Cd1 O1 97.7(3) 3_776 .
N1 Cd1 O1 92.2(3) . .
O4 Cd1 O1 84.3(3) 4_676 .
N4 Cd1 O2 83.6(3) 3_776 1_655
N1 Cd1 O2 101.6(3) . 1_655
O4 Cd1 O2 80.3(3) 4_676 1_655
O1 Cd1 O2 164.4(3) . 1_655
N4 Cd1 O3 155.3(3) 3_776 4_676
N1 Cd1 O3 88.1(3) . 4_676
O4 Cd1 O3 55.4(3) 4_676 4_676
O1 Cd1 O3 92.9(3) . 4_676
O2 Cd1 O3 80.4(3) 1_655 4_676
N4 Cd1 C6 129.7(3) 3_776 4_676
N1 Cd1 C6 115.8(3) . 4_676
O4 Cd1 C6 27.7(3) 4_676 4_676
O1 Cd1 C6 89.8(3) . 4_676
O2 Cd1 C6 77.7(3) 1_655 4_676
O3 Cd1 C6 27.7(3) 4_676 4_676
C10 N1 C7 105.1(10) . .
C10 N1 Cd1 133.9(8) . .
C7 N1 Cd1 120.7(8) . .
C10 N2 C8 107.0(10) . .
C10 N2 C11 128.9(11) . .
C8 N2 C11 123.7(11) . .
C16 N3 C18 109.1(9) . .
C16 N3 C14 125.8(10) . .
C18 N3 C14 125.1(10) . .
C16 N4 C17 104.9(10) . .
C16 N4 Cd1 130.5(8) . 3_776
C17 N4 Cd1 124.6(7) . 3_776
O6 N5 O5 124.3(10) . .
O6 N5 C3 118.6(10) . .
O5 N5 C3 117.1(10) . .
C1 O1 Cd1 143.6(7) . .
C1 O2 Cd1 144.1(7) . 1_455
C6 O3 Cd1 87.4(7) . 4_475
C6 O4 Cd1 94.5(6) . 4_475
H1W O7 H2W 115.5 . .
C2 S1 C5 92.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.203(12) .
C1 O2 1.219(12) .
C1 C2 1.584(13) .
C2 C3 1.370(15) .
C2 S1 1.691(11) .
C3 C4 1.425(15) .
C3 N5 1.445(14) .
C4 C5 1.354(15) .
C4 H4 0.9300 .
C5 C6 1.467(15) .
C5 S1 1.734(10) .
C6 O3 1.275(13) .
C6 O4 1.278(13) .
C6 Cd1 2.738(11) 4_475
C7 C8 1.313(16) .
C7 N1 1.426(15) .
C7 H7 0.9300 .
C8 N2 1.413(15) .
C8 H8 0.9300 .
C9 C10 1.474(16) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 N1 1.307(14) .
C10 N2 1.347(15) .
C11 N2 1.448(14) .
C11 C12 1.509(16) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.541(15) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.508(15) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N3 1.461(13) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.481(15) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 N3 1.347(14) .
C16 N4 1.359(13) .
C17 C18 1.376(16) .
C17 N4 1.383(14) .
C17 H17 0.9300 .
C18 N3 1.369(13) .
C18 H18 0.9300 .
Cd1 N4 2.221(10) 3_776
Cd1 N1 2.246(10) .
Cd1 O4 2.323(7) 4_676
Cd1 O1 2.378(7) .
Cd1 O2 2.476(7) 1_655
Cd1 O3 2.481(9) 4_676
Cd1 C6 2.738(11) 4_676
N4 Cd1 2.221(9) 3_776
N5 O6 1.215(12) .
N5 O5 1.230(12) .
O2 Cd1 2.476(7) 1_455
O3 Cd1 2.481(8) 4_475
O4 Cd1 2.323(7) 4_475
O7 H1W 0.8497 .
O7 H2W 0.8492 .
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 H2W O3 0.85 2.15 2.998(13) 179.4 .
O7 H1W S1 0.85 2.95 3.353(9) 111.3 4_575
O7 H1W O4 0.85 2.17 3.015(12) 179.2 4_575
