#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:29:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180437 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/06/7210693.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_7210693
loop_
_publ_author_name
'Li, Zhao-Hao'
'Xue, Li-Ping'
'Li, Shi-Hui'
'Wang, Jian-Ge'
'Zhao, Bang-Tun'
'Kan, Jian'
'Su, Wei-Ping'
_publ_section_title
;
 Bis(pyridyl) ancillary ligands modulated uninodal 4-, 5- and 6-connected
 Cd(ii) coordination polymers based on 3,4-thiophenedicarboxylate linker
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2745
_journal_paper_doi               10.1039/c3ce26686a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C51 H46 Cd2 N6 O8 S2'
_chemical_formula_weight         1159.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.354(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6833(19)
_cell_length_b                   10.9950(16)
_cell_length_c                   16.252(2)
_cell_measurement_reflns_used    2013
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.56
_cell_measurement_theta_min      2.38
_cell_volume                     2443.0(6)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18777
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' block'
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.958
_refine_diff_density_min         -2.067
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5987
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0588
_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)+(0.0650P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1949
_reflns_number_gt                2923
_reflns_number_total             5987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26686a.txt
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-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
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7210693
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cd1 Cd 0.39459(4) 0.46991(4) 0.24330(3) 0.0516(2) Uani 1 1 d .
S1 S 0.2404(2) 0.1866(3) -0.10215(13) 0.1044(10) Uani 1 1 d .
O1 O 0.4079(5) 0.3483(5) 0.1204(3) 0.0798(17) Uani 1 1 d .
O2 O 0.2623(4) 0.3583(4) 0.1723(3) 0.0561(12) Uani 1 1 d .
O3 O 0.2181(4) 0.0722(4) 0.1793(3) 0.0535(12) Uani 1 1 d .
O4 O 0.0690(4) 0.1057(5) 0.1297(3) 0.0627(13) Uani 1 1 d .
N1 N 0.5699(4) 0.4713(6) 0.2374(4) 0.0566(14) Uani 1 1 d .
N2 N 0.9056(4) 0.1935(5) -0.1635(4) 0.0581(15) Uani 1 1 d .
N3 N 0.4003(5) 0.6425(5) 0.1575(4) 0.0597(16) Uani 1 1 d .
C1 C 0.3176(6) 0.3235(6) 0.1176(4) 0.0557(18) Uani 1 1 d .
C2 C 0.2755(5) 0.2545(6) 0.0460(4) 0.0521(17) Uani 1 1 d .
C3 C 0.3026(7) 0.2739(8) -0.0317(4) 0.076(2) Uani 1 1 d .
H3 H 0.3505 0.3295 -0.0453 0.091 Uiso 1 1 calc R
C4 C 0.1751(7) 0.1212(9) -0.0266(5) 0.081(3) Uani 1 1 d .
H4 H 0.1274 0.0620 -0.0362 0.097 Uiso 1 1 calc R
C5 C 0.2006(6) 0.1653(6) 0.0488(4) 0.0542(17) Uani 1 1 d .
C6 C 0.1603(6) 0.1125(6) 0.1253(4) 0.0521(17) Uani 1 1 d .
C7 C 0.6258(6) 0.5641(8) 0.2637(4) 0.061(2) Uani 1 1 d .
H7 H 0.5972 0.6253 0.2940 0.074 Uiso 1 1 calc R
C8 C 0.7230(6) 0.5741(8) 0.2482(5) 0.065(2) Uani 1 1 d .
H8 H 0.7585 0.6394 0.2700 0.078 Uiso 1 1 calc R
C9 C 0.7696(6) 0.4889(7) 0.2008(4) 0.0581(19) Uani 1 1 d .
C10 C 0.7109(5) 0.3940(7) 0.1728(5) 0.064(2) Uani 1 1 d .
H10 H 0.7371 0.3334 0.1404 0.077 Uiso 1 1 calc R
C11 C 0.6144(6) 0.3882(7) 0.1923(5) 0.069(2) Uani 1 1 d .
H11 H 0.5777 0.3222 0.1729 0.083 Uiso 1 1 calc R
C12 C 0.8751(7) 0.5013(10) 0.1852(5) 0.085(3) Uani 1 1 d .
H12A H 0.9123 0.4837 0.2360 0.102 Uiso 1 1 calc R
H12B H 0.8880 0.5853 0.1709 0.102 Uiso 1 1 calc R
C13 C 0.9127(6) 0.4195(9) 0.1173(5) 0.076(2) Uani 1 1 d .
H13A H 0.9837 0.4222 0.1191 0.091 Uiso 1 1 calc R
H13B H 0.8933 0.3363 0.1278 0.091 Uiso 1 1 calc R
C14 C 0.8747(6) 0.4560(7) 0.0317(4) 0.065(2) Uani 1 1 d .
H14A H 0.8052 0.4720 0.0341 0.078 Uiso 1 1 calc R
H14B H 0.9061 0.5317 0.0172 0.078 Uiso 1 1 calc R
C15 C 0.8898(5) 0.3655(6) -0.0366(4) 0.0512(16) Uani 1 1 d .
C16 C 0.9314(7) 0.2532(8) -0.0231(5) 0.078(3) Uani 1 1 d .
H16 H 0.9555 0.2327 0.0294 0.094 Uiso 1 1 calc R
C17 C 0.9379(7) 0.1700(7) -0.0868(5) 0.074(2) Uani 1 1 d .
H17 H 0.9660 0.0946 -0.0754 0.088 Uiso 1 1 calc R
C18 C 0.8680(6) 0.3041(7) -0.1770(5) 0.0603(19) Uani 1 1 d .
H18 H 0.8466 0.3241 -0.2303 0.072 Uiso 1 1 calc R
C19 C 0.8594(6) 0.3902(7) -0.1160(5) 0.0623(19) Uani 1 1 d .
H19 H 0.8326 0.4659 -0.1290 0.075 Uiso 1 1 calc R
C20 C 0.3730(6) 0.7528(7) 0.1814(5) 0.064(2) Uani 1 1 d .
H20 H 0.3496 0.7615 0.2340 0.077 Uiso 1 1 calc R
C21 C 0.3775(7) 0.8520(8) 0.1337(6) 0.091(3) Uani 1 1 d .
H21 H 0.3562 0.9262 0.1540 0.109 Uiso 1 1 calc R
C22 C 0.4127(10) 0.8471(10) 0.0557(7) 0.135(5) Uani 1 1 d DU
C23 C 0.4374(9) 0.7293(10) 0.0299(5) 0.110(4) Uani 1 1 d .
H23 H 0.4586 0.7176 -0.0232 0.132 Uiso 1 1 calc R
C24 C 0.4307(6) 0.6318(8) 0.0814(5) 0.069(2) Uani 1 1 d .
H24 H 0.4481 0.5553 0.0625 0.082 Uiso 1 1 calc R
C25 C 0.3661(11) 0.9198(17) -0.0186(10) 0.088(6) Uani 0.50 1 d PD
H25A H 0.3294 0.9884 -0.0003 0.105 Uiso 0.50 1 d PR
H25B H 0.3242 0.8686 -0.0525 0.105 Uiso 0.50 1 d PR
C26 C 0.4559(14) 0.9622(18) -0.0652(10) 0.113(9) Uani 0.50 1 d PD
H26A H 0.4332 1.0130 -0.1100 0.136 Uiso 0.50 1 d PR
H26B H 0.4830 0.8905 -0.0891 0.136 Uiso 0.50 1 d PR
C27 C 0.5402(15) 1.0329(14) -0.0205(11) 0.094(7) Uani 0.50 1 d PD
H27A H 0.5930 0.9758 -0.0133 0.113 Uiso 0.50 1 d PR
H27C H 0.5192 1.0525 0.0335 0.113 Uiso 0.50 1 d PR
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'
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
O3 Cd1 N2 92.7(2) 2 4_566
O3 Cd1 N3 88.23(18) 2 .
N2 Cd1 N3 173.3(2) 4_566 .
O3 Cd1 N1 134.80(19) 2 .
N2 Cd1 N1 89.6(2) 4_566 .
N3 Cd1 N1 85.1(2) . .
O3 Cd1 O1 142.2(2) 2 .
N2 Cd1 O1 96.0(2) 4_566 .
N3 Cd1 O1 87.2(2) . .
N1 Cd1 O1 82.1(2) . .
O3 Cd1 O2 90.18(16) 2 .
N2 Cd1 O2 86.97(18) 4_566 .
N3 Cd1 O2 99.62(19) . .
N1 Cd1 O2 135.02(18) . .
O1 Cd1 O2 53.84(18) . .
O3 Cd1 O4 52.87(17) 2 2
N2 Cd1 O4 85.49(19) 4_566 2
N3 Cd1 O4 89.85(18) . 2
N1 Cd1 O4 82.41(19) . 2
O1 Cd1 O4 164.38(19) . 2
O2 Cd1 O4 141.74(16) . 2
C3 S1 C4 90.9(4) . .
C1 O1 Cd1 92.5(4) . .
C1 O2 Cd1 91.8(4) . .
C6 O3 Cd1 97.9(4) . 2_545
C6 O4 Cd1 85.4(4) . 2_545
C11 N1 C7 115.5(7) . .
C11 N1 Cd1 119.7(5) . .
C7 N1 Cd1 123.5(5) . .
C17 N2 C18 116.2(7) . .
C17 N2 Cd1 117.8(5) . 4_665
C18 N2 Cd1 125.2(5) . 4_665
C24 N3 C20 117.1(7) . .
C24 N3 Cd1 120.0(5) . .
C20 N3 Cd1 123.0(5) . .
O2 C1 O1 121.8(7) . .
O2 C1 C2 119.1(7) . .
O1 C1 C2 119.0(7) . .
C3 C2 C5 111.4(6) . .
C3 C2 C1 122.8(7) . .
C5 C2 C1 125.8(6) . .
C2 C3 S1 113.2(6) . .
C2 C3 H3 123.4 . .
S1 C3 H3 123.4 . .
C5 C4 S1 112.2(6) . .
C5 C4 H4 123.9 . .
S1 C4 H4 123.9 . .
C4 C5 C2 112.3(6) . .
C4 C5 C6 121.6(7) . .
C2 C5 C6 125.8(6) . .
O3 C6 O4 123.1(6) . .
O3 C6 C5 118.7(7) . .
O4 C6 C5 118.1(7) . .
N1 C7 C8 123.5(7) . .
N1 C7 H7 118.3 . .
C8 C7 H7 118.3 . .
C7 C8 C9 121.5(7) . .
C7 C8 H8 119.3 . .
C9 C8 H8 119.3 . .
C10 C9 C8 114.7(7) . .
C10 C9 C12 124.8(7) . .
C8 C9 C12 120.4(7) . .
C11 C10 C9 120.8(7) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
N1 C11 C10 124.1(8) . .
N1 C11 H11 118.0 . .
C10 C11 H11 118.0 . .
C9 C12 C13 115.3(7) . .
C9 C12 H12A 108.4 . .
C13 C12 H12A 108.4 . .
C9 C12 H12B 108.4 . .
C13 C12 H12B 108.4 . .
H12A C12 H12B 107.5 . .
C14 C13 C12 113.1(8) . .
C14 C13 H13A 109.0 . .
C12 C13 H13A 109.0 . .
C14 C13 H13B 109.0 . .
C12 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
C15 C14 C13 116.6(7) . .
C15 C14 H14A 108.2 . .
C13 C14 H14A 108.2 . .
C15 C14 H14B 108.2 . .
C13 C14 H14B 108.2 . .
H14A C14 H14B 107.3 . .
C19 C15 C16 116.0(7) . .
C19 C15 C14 121.2(7) . .
C16 C15 C14 122.8(7) . .
C15 C16 C17 120.8(7) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
N2 C17 C16 122.9(7) . .
N2 C17 H17 118.6 . .
C16 C17 H17 118.6 . .
N2 C18 C19 123.4(7) . .
N2 C18 H18 118.3 . .
C19 C18 H18 118.3 . .
C15 C19 C18 120.7(7) . .
C15 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
N3 C20 C21 123.6(7) . .
N3 C20 H20 118.2 . .
C21 C20 H20 118.2 . .
C20 C21 C22 121.7(8) . .
C20 C21 H21 119.1 . .
C22 C21 H21 119.1 . .
C21 C22 C23 114.1(8) . .
C21 C22 C25 123.0(11) . .
C23 C22 C25 109.6(12) . .
C21 C22 C27 117.5(12) . 3_675
C23 C22 C27 123.5(12) . 3_675
C25 C22 C27 56.9(10) . 3_675
C24 C23 C22 121.1(8) . .
C24 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
N3 C24 C23 122.2(8) . .
N3 C24 H24 118.9 . .
C23 C24 H24 118.9 . .
C27 C25 C26 54.4(11) 3_675 .
C27 C25 C22 62.3(7) 3_675 .
C26 C25 C22 103.0(10) . .
C27 C25 H25A 92.6 3_675 .
C26 C25 H25A 110.7 . .
C22 C25 H25A 111.3 . .
C27 C25 H25B 157.7 3_675 .
C26 C25 H25B 111.4 . .
C22 C25 H25B 111.0 . .
H25A C25 H25B 109.3 . .
C27 C26 C25 61.3(11) 3_675 .
C27 C26 C27 60.9(14) 3_675 .
C25 C26 C27 121.1(15) . .
C27 C26 H26A 137.3 3_675 .
C25 C26 H26A 108.0 . .
C27 C26 H26A 106.0 . .
C27 C26 H26B 116.0 3_675 .
C25 C26 H26B 106.3 . .
C27 C26 H26B 108.0 . .
H26A C26 H26B 106.7 . .
C26 C27 C27 64.6(12) 3_675 3_675
C26 C27 C25 64.3(12) 3_675 3_675
C27 C27 C25 127.6(18) 3_675 3_675
C26 C27 C26 119.1(14) 3_675 .
C27 C27 C26 54.4(12) 3_675 .
C25 C27 C26 169(2) 3_675 .
C26 C27 C22 109.2(15) 3_675 3_675
C27 C27 C22 152(2) 3_675 3_675
C25 C27 C22 60.7(7) 3_675 3_675
C26 C27 C22 123.7(13) . 3_675
C26 C27 H27A 84.6 3_675 .
C27 C27 H27A 101.2 3_675 .
C25 C27 H27A 63.2 3_675 .
C26 C27 H27A 105.8 . .
C22 C27 H27A 105.8 3_675 .
C26 C27 H27C 22.6 3_675 .
C27 C27 H27C 56.5 3_675 .
C25 C27 H27C 79.5 3_675 .
C26 C27 H27C 107.2 . .
C22 C27 H27C 106.5 3_675 .
H27A C27 H27C 106.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.321(5) 2
Cd1 N2 2.351(6) 4_566
Cd1 N3 2.358(6) .
Cd1 N1 2.405(6) .
Cd1 O1 2.416(5) .
Cd1 O2 2.438(5) .
Cd1 O4 2.579(5) 2
S1 C3 1.696(8) .
S1 C4 1.707(8) .
O1 C1 1.264(9) .
O2 C1 1.251(8) .
O3 C6 1.239(8) .
O3 Cd1 2.321(5) 2_545
O4 C6 1.256(8) .
O4 Cd1 2.579(5) 2_545
N1 C11 1.334(9) .
N1 C7 1.335(10) .
N2 C17 1.329(9) .
N2 C18 1.335(9) .
N2 Cd1 2.351(6) 4_665
N3 C24 1.327(9) .
N3 C20 1.331(9) .
C1 C2 1.485(9) .
C2 C3 1.348(9) .
C2 C5 1.421(9) .
C3 H3 0.9300 .
C4 C5 1.351(9) .
C4 H4 0.9300 .
C5 C6 1.497(9) .
C7 C8 1.367(10) .
C7 H7 0.9300 .
C8 C9 1.386(10) .
C8 H8 0.9300 .
C9 C10 1.382(10) .
C9 C12 1.482(11) .
C10 C11 1.372(10) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.530(12) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.518(11) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.512(10) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C19 1.366(10) .
C15 C16 1.374(10) .
C16 C17 1.387(11) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.379(10) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.341(10) .
C20 H20 0.9300 .
C21 C22 1.376(12) .
C21 H21 0.9300 .
C22 C23 1.407(14) .
C22 C25 1.562(9) .
C22 C27 1.586(9) 3_675
C23 C24 1.366(11) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C27 1.50(3) 3_675
C25 C26 1.542(10) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C26 C27 1.39(3) 3_675
C26 C27 1.547(10) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C27 C26 1.39(3) 3_675
C27 C27 1.50(3) 3_675
C27 C25 1.50(3) 3_675
C27 C22 1.586(9) 3_675
C27 H27A 0.9600 .
C27 H27C 0.9601 .
