#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/74/7007447.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_7007447
loop_
_publ_author_name
'Yue, Nancy L. S.'
'Jennings, Michael C.'
'Puddephatt, Richard J.'
_publ_section_title
;
 Ring-opening polymerization of coordination complexes: silver(I)
 complexes with bis(amidopyridine) ligands derived from thiophene.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3886
_journal_page_last               3893
_journal_paper_doi               10.1039/b605340h
_journal_year                    2006
_chemical_formula_sum            'C18 H16 N4 O2 S'
_chemical_formula_weight         352.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.253(8)
_cell_angle_beta                 91.961(9)
_cell_angle_gamma                109.728(8)
_cell_formula_units_Z            1
_cell_length_a                   6.0773(8)
_cell_length_b                   7.3465(10)
_cell_length_c                   9.7829(16)
_cell_measurement_reflns_used    852
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.70
_cell_volume                     399.10(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3205
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_correction_T_min  0.8637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       petal
_exptl_crystal_F_000             184
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.19(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1870
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0435
_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)+(0.0265P)²+0.4921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                1761
_reflns_number_total             1870
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b605340h.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7007447
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N11 N 1.0726(7) 0.8371(6) 0.8753(5) 0.0338(10) Uani 1 1 d . . .
C12 C 0.8970(9) 0.8019(7) 0.7744(5) 0.0305(12) Uani 1 1 d . . .
H12A H 0.9384 0.8186 0.6839 0.037 Uiso 1 1 calc R . .
C13 C 0.6626(8) 0.7438(6) 0.7928(5) 0.0257(11) Uani 1 1 d . . .
C14 C 0.6045(8) 0.7195(7) 0.9266(5) 0.0302(11) Uani 1 1 d . . .
H14A H 0.4449 0.6829 0.9451 0.036 Uiso 1 1 calc R . .
C15 C 0.7771(8) 0.7486(7) 1.0303(5) 0.0303(11) Uani 1 1 d . . .
H15A H 0.7396 0.7292 1.1209 0.036 Uiso 1 1 calc R . .
C16 C 1.0098(9) 0.8074(7) 1.0002(6) 0.0323(12) Uani 1 1 d . . .
H16A H 1.1298 0.8272 1.0725 0.039 Uiso 1 1 calc R . .
C17 C 0.4793(8) 0.7070(6) 0.6747(5) 0.0271(11) Uani 1 1 d . . .
H17A H 0.3669 0.7723 0.7092 0.033 Uiso 1 1 calc R . .
H17B H 0.5553 0.7679 0.5994 0.033 Uiso 1 1 calc R . .
N18 N 0.3497(6) 0.4936(5) 0.6156(4) 0.0261(9) Uani 1 1 d . . .
H18A H 0.2151 0.4347 0.6456 0.031 Uiso 1 1 calc R . .
C19 C 0.4339(8) 0.3892(7) 0.5175(5) 0.0247(11) Uani 1 1 d . . .
O20 O 0.6199(5) 0.4590(5) 0.4679(4) 0.0321(9) Uani 1 1 d . . .
C21 C 0.2909(8) 0.1724(7) 0.4674(5) 0.0266(11) Uani 1 1 d . . .
S22 S 0.42539(17) 0.01662(15) 0.38199(13) 0.0295(3) Uani 1 1 d . . .
C23 C 0.1695(8) -0.1868(7) 0.3618(5) 0.0272(11) Uani 1 1 d . . .
C24 C -0.0115(8) -0.1338(7) 0.4137(5) 0.0272(11) Uani 1 1 d . . .
H24A H -0.1675 -0.2247 0.4086 0.033 Uiso 1 1 calc R . .
C25 C 0.0603(8) 0.0720(7) 0.4757(5) 0.0274(11) Uani 1 1 d . . .
H25A H -0.0420 0.1342 0.5190 0.033 Uiso 1 1 calc R . .
C26 C 0.1753(9) -0.3795(7) 0.2814(5) 0.0269(11) Uani 1 1 d . . .
O27 O 0.3494(6) -0.3864(5) 0.2213(4) 0.0377(9) Uani 1 1 d . . .
N28 N -0.0152(7) -0.5409(5) 0.2761(4) 0.0304(10) Uani 1 1 d . . .
H28A H -0.1260 -0.5321 0.3300 0.036 Uiso 1 1 calc R . .
C29 C -0.0410(9) -0.7331(7) 0.1808(5) 0.0314(11) Uani 1 1 d . . .
H29A H -0.1586 -0.8420 0.2123 0.038 Uiso 1 1 calc R . .
H29B H 0.1112 -0.7546 0.1848 0.038 Uiso 1 1 calc R . .
C30 C -0.1177(8) -0.7390(7) 0.0313(5) 0.0241(10) Uani 1 1 d . . .
C31 C 0.0477(8) -0.6840(6) -0.0617(5) 0.0278(11) Uani 1 1 d . . .
H31A H 0.2087 -0.6502 -0.0289 0.033 Uiso 1 1 calc R . .
N32 N -0.0033(7) -0.6756(6) -0.1926(4) 0.0290(9) Uani 1 1 d . . .
C33 C -0.2290(9) -0.7220(7) -0.2359(6) 0.0307(12) Uani 1 1 d . . .
H33A H -0.2693 -0.7127 -0.3282 0.037 Uiso 1 1 calc R . .
C34 C -0.4071(8) -0.7823(7) -0.1554(5) 0.0307(12) Uani 1 1 d . . .
H34A H -0.5664 -0.8170 -0.1921 0.037 Uiso 1 1 calc R . .
C35 C -0.3503(8) -0.7920(7) -0.0188(5) 0.0303(11) Uani 1 1 d . . .
H35A H -0.4707 -0.8347 0.0391 0.036 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'
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
_geom_angle_publ_flag
C16 N11 C12 116.5(4) . . ?
N11 C12 C13 124.8(5) . . ?
N11 C12 H12A 117.6 . . ?
C13 C12 H12A 117.6 . . ?
C12 C13 C14 116.9(4) . . ?
C12 C13 C17 121.2(4) . . ?
C14 C13 C17 121.9(4) . . ?
C15 C14 C13 120.0(5) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 118.4(5) . . ?
C14 C15 H15A 120.8 . . ?
C16 C15 H15A 120.8 . . ?
N11 C16 C15 123.4(5) . . ?
N11 C16 H16A 118.3 . . ?
C15 C16 H16A 118.3 . . ?
N18 C17 C13 112.4(4) . . ?
N18 C17 H17A 109.1 . . ?
C13 C17 H17A 109.1 . . ?
N18 C17 H17B 109.1 . . ?
C13 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C19 N18 C17 120.6(4) . . ?
C19 N18 H18A 119.7 . . ?
C17 N18 H18A 119.7 . . ?
O20 C19 N18 124.4(4) . . ?
O20 C19 C21 119.5(4) . . ?
N18 C19 C21 116.1(4) . . ?
C25 C21 C19 130.2(4) . . ?
C25 C21 S22 111.6(3) . . ?
C19 C21 S22 118.2(3) . . ?
C21 S22 C23 91.2(2) . . ?
C24 C23 C26 131.3(4) . . ?
C24 C23 S22 111.8(4) . . ?
C26 C23 S22 116.5(4) . . ?
C23 C24 C25 112.0(4) . . ?
C23 C24 H24A 124.0 . . ?
C25 C24 H24A 124.0 . . ?
C21 C25 C24 113.2(4) . . ?
C21 C25 H25A 123.4 . . ?
C24 C25 H25A 123.4 . . ?
O27 C26 N28 122.9(5) . . ?
O27 C26 C23 120.2(4) . . ?
N28 C26 C23 116.8(4) . . ?
C26 N28 C29 120.5(4) . . ?
C26 N28 H28A 119.7 . . ?
C29 N28 H28A 119.7 . . ?
N28 C29 C30 111.2(4) . . ?
N28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
N28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C35 C30 C31 116.9(4) . . ?
C35 C30 C29 122.3(4) . . ?
C31 C30 C29 120.7(4) . . ?
N32 C31 C30 124.8(5) . . ?
N32 C31 H31A 117.6 . . ?
C30 C31 H31A 117.6 . . ?
C31 N32 C33 116.6(4) . . ?
N32 C33 C34 123.8(5) . . ?
N32 C33 H33A 118.1 . . ?
C34 C33 H33A 118.1 . . ?
C33 C34 C35 118.7(5) . . ?
C33 C34 H34A 120.6 . . ?
C35 C34 H34A 120.6 . . ?
C30 C35 C34 119.1(4) . . ?
C30 C35 H35A 120.5 . . ?
C34 C35 H35A 120.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N11 C16 1.333(7) . ?
N11 C12 1.346(6) . ?
C12 C13 1.372(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.399(7) . ?
C13 C17 1.491(6) . ?
C14 C15 1.364(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.394(7) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 N18 1.471(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
N18 C19 1.326(6) . ?
N18 H18A 0.8800 . ?
C19 O20 1.236(6) . ?
C19 C21 1.496(6) . ?
C21 C25 1.360(6) . ?
C21 S22 1.717(5) . ?
S22 C23 1.725(4) . ?
C23 C24 1.364(7) . ?
C23 C26 1.479(7) . ?
C24 C25 1.411(6) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 O27 1.238(6) . ?
C26 N28 1.339(6) . ?
N28 C29 1.473(6) . ?
N28 H28A 0.8800 . ?
C29 C30 1.507(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.375(6) . ?
C30 C31 1.395(6) . ?
C31 N32 1.327(6) . ?
C31 H31A 0.9500 . ?
N32 C33 1.327(6) . ?
C33 C34 1.367(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.392(7) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
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
N18 H18A N32 0.88 2.21 3.022(6) 153.3 1_566
N28 H28A O20 0.88 2.08 2.953(5) 172.4 1_445
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 N11 C12 C13 1.8(8) . . . . ?
N11 C12 C13 C14 -0.1(8) . . . . ?
N11 C12 C13 C17 -179.7(4) . . . . ?
C12 C13 C14 C15 -1.7(7) . . . . ?
C17 C13 C14 C15 177.9(5) . . . . ?
C13 C14 C15 C16 1.7(7) . . . . ?
C12 N11 C16 C15 -1.8(7) . . . . ?
C14 C15 C16 N11 0.2(8) . . . . ?
C12 C13 C17 N18 104.7(5) . . . . ?
C14 C13 C17 N18 -74.9(5) . . . . ?
C13 C17 N18 C19 -84.9(5) . . . . ?
C17 N18 C19 O20 -0.6(7) . . . . ?
C17 N18 C19 C21 178.5(4) . . . . ?
O20 C19 C21 C25 -160.7(5) . . . . ?
N18 C19 C21 C25 20.1(7) . . . . ?
O20 C19 C21 S22 17.9(6) . . . . ?
N18 C19 C21 S22 -161.3(3) . . . . ?
C25 C21 S22 C23 -1.5(4) . . . . ?
C19 C21 S22 C23 179.6(4) . . . . ?
C21 S22 C23 C24 2.4(4) . . . . ?
C21 S22 C23 C26 176.5(4) . . . . ?
C26 C23 C24 C25 -175.6(5) . . . . ?
S22 C23 C24 C25 -2.6(5) . . . . ?
C19 C21 C25 C24 179.1(5) . . . . ?
S22 C21 C25 C24 0.4(5) . . . . ?
C23 C24 C25 C21 1.5(6) . . . . ?
C24 C23 C26 O27 166.0(5) . . . . ?
S22 C23 C26 O27 -6.8(6) . . . . ?
C24 C23 C26 N28 -13.1(7) . . . . ?
S22 C23 C26 N28 174.2(4) . . . . ?
O27 C26 N28 C29 -8.7(7) . . . . ?
C23 C26 N28 C29 170.3(4) . . . . ?
C26 N28 C29 C30 -78.1(6) . . . . ?
N28 C29 C30 C35 -85.4(5) . . . . ?
N28 C29 C30 C31 92.6(5) . . . . ?
C35 C30 C31 N32 1.5(7) . . . . ?
C29 C30 C31 N32 -176.6(4) . . . . ?
C30 C31 N32 C33 0.5(7) . . . . ?
C31 N32 C33 C34 -2.1(7) . . . . ?
N32 C33 C34 C35 1.5(7) . . . . ?
C31 C30 C35 C34 -2.0(7) . . . . ?
C29 C30 C35 C34 176.1(4) . . . . ?
C33 C34 C35 C30 0.6(7) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21144346
