#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:18:24 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224224 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/94/7049480.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_7049480
loop_
_publ_author_name
'Qin, Zhaoxian'
'Zhao, Li'
'Li, Zhiwen'
'Tian, Shanli'
'Xiao, Qian'
'Deng, Yuheng'
'Zhang, Jiangwei'
'Li, Gao'
'Wan, Chongqing'
_publ_section_title
;
 Supramolecular topology design of silver(i) and copper(ii) coordination
 polymers through a new semi-rigid sulfonyl ligand with different anion
 templates.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6730
_journal_page_last               6737
_journal_paper_doi               10.1039/c9dt00257j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C11 H10 Ag N2 O2 S, Cl O4'
_chemical_formula_sum            'C11 H10 Ag Cl N2 O6 S'
_chemical_formula_weight         441.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-03-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-05 deposited with the CCDC.    2019-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                85.194(4)
_cell_angle_beta                 79.853(4)
_cell_angle_gamma                70.598(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1846(4)
_cell_length_b                   9.1335(6)
_cell_length_c                   10.3479(6)
_cell_measurement_reflns_used    2452
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.672
_cell_volume                     717.94(7)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10713
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.975
_diffrn_reflns_theta_min         2.672
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0578 before and 0.0416 after correction.
The Ratio of minimum to maximum transmission is 0.8415.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0278P)²+0.3090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2452
_reflns_number_total             3355
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00257j2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7049479--7049484.cif.'
_cod_database_code               7049480
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ag1 Ag 1.000000 0.000000 0.000000 0.05636(13) Uani 1 2 d S T P
Ag2 Ag 0.500000 0.500000 0.500000 0.07222(16) Uani 1 2 d S T P
S1 S 0.70996(10) 0.17557(10) 0.31254(8) 0.0494(2) Uani 1 1 d . . .
O1 O 0.7702(3) 0.2375(4) 0.4091(2) 0.0828(9) Uani 1 1 d . . .
O2 O 0.7935(3) 0.0157(3) 0.2760(3) 0.0857(10) Uani 1 1 d . . .
O3 O 0.4978(4) 0.7125(3) 0.2731(3) 0.0741(8) Uani 1 1 d . . .
O4 O 0.1997(4) 0.7644(4) 0.2767(3) 0.1108(13) Uani 1 1 d . . .
O5 O 0.3618(5) 0.8677(3) 0.1101(3) 0.0922(10) Uani 1 1 d . . .
O6 O 0.4000(3) 0.6060(2) 0.1163(2) 0.0579(6) Uani 1 1 d . . .
N1 N 1.0252(3) 0.2075(3) 0.0672(2) 0.0390(6) Uani 1 1 d . . .
N2 N 0.3906(3) 0.3309(3) 0.4352(2) 0.0400(6) Uani 1 1 d . . .
C1 C 1.1828(4) 0.2275(4) 0.0424(3) 0.0470(8) Uani 1 1 d . . .
H1 H 1.274751 0.153404 -0.006548 0.056 Uiso 1 1 calc R . .
C2 C 1.2158(4) 0.3517(4) 0.0854(3) 0.0489(8) Uani 1 1 d . . .
H2 H 1.327397 0.360925 0.066929 0.059 Uiso 1 1 calc R . .
C3 C 1.0797(5) 0.4617(4) 0.1564(3) 0.0489(8) Uani 1 1 d . . .
H3 H 1.097578 0.547262 0.186761 0.059 Uiso 1 1 calc R . .
C4 C 0.9168(4) 0.4440(3) 0.1820(3) 0.0441(7) Uani 1 1 d . . .
H4 H 0.823268 0.518040 0.229657 0.053 Uiso 1 1 calc R . .
C5 C 0.8926(3) 0.3164(3) 0.1369(3) 0.0338(6) Uani 1 1 d . . .
C6 C 0.7171(4) 0.2922(3) 0.1673(3) 0.0377(6) Uani 1 1 d . . .
H6A H 0.699062 0.241381 0.094967 0.045 Uiso 1 1 calc R . .
H6B H 0.624746 0.391544 0.179336 0.045 Uiso 1 1 calc R . .
C7 C 0.4817(4) 0.2018(3) 0.3679(3) 0.0382(6) Uani 1 1 d . . .
C8 C 0.4141(4) 0.0902(4) 0.3441(3) 0.0500(8) Uani 1 1 d . . .
H8 H 0.482500 0.004538 0.294443 0.060 Uiso 1 1 calc R . .
C9 C 0.2414(5) 0.1085(4) 0.3958(3) 0.0521(8) Uani 1 1 d . . .
H9 H 0.190579 0.035407 0.381364 0.063 Uiso 1 1 calc R . .
C10 C 0.1463(4) 0.2362(4) 0.4687(3) 0.0499(8) Uani 1 1 d . . .
H10 H 0.030690 0.249675 0.506649 0.060 Uiso 1 1 calc R . .
C11 C 0.2239(4) 0.3441(4) 0.4851(3) 0.0499(8) Uani 1 1 d . . .
H11 H 0.157023 0.431269 0.533518 0.060 Uiso 1 1 calc R . .
Cl1 Cl 0.36379(9) 0.73703(8) 0.19578(7) 0.04080(18) 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 Ag1 N1 180.0 . 2_755
N2 Ag2 N2 180.0 2_666 .
O1 S1 O2 120.2(2) . .
O1 S1 C6 108.24(16) . .
O1 S1 C7 107.28(15) . .
O2 S1 C6 107.49(16) . .
O2 S1 C7 107.23(16) . .
C6 S1 C7 105.50(13) . .
C1 N1 Ag1 118.4(2) . .
C1 N1 C5 117.7(3) . .
C5 N1 Ag1 123.77(19) . .
C7 N2 Ag2 126.29(19) . .
C11 N2 Ag2 117.2(2) . .
C11 N2 C7 115.6(3) . .
N1 C1 H1 118.3 . .
N1 C1 C2 123.4(3) . .
C2 C1 H1 118.3 . .
C1 C2 H2 120.9 . .
C3 C2 C1 118.2(3) . .
C3 C2 H2 120.9 . .
C2 C3 H3 120.4 . .
C2 C3 C4 119.3(3) . .
C4 C3 H3 120.4 . .
C3 C4 H4 120.1 . .
C3 C4 C5 119.7(3) . .
C5 C4 H4 120.1 . .
N1 C5 C4 121.6(3) . .
N1 C5 C6 117.7(2) . .
C4 C5 C6 120.6(3) . .
S1 C6 H6A 109.9 . .
S1 C6 H6B 109.9 . .
C5 C6 S1 109.02(19) . .
C5 C6 H6A 109.9 . .
C5 C6 H6B 109.9 . .
H6A C6 H6B 108.3 . .
N2 C7 S1 115.8(2) . .
N2 C7 C8 124.7(3) . .
C8 C7 S1 119.5(2) . .
C7 C8 H8 121.0 . .
C7 C8 C9 118.1(3) . .
C9 C8 H8 121.0 . .
C8 C9 H9 120.6 . .
C10 C9 C8 118.8(3) . .
C10 C9 H9 120.6 . .
C9 C10 H10 120.4 . .
C9 C10 C11 119.1(3) . .
C11 C10 H10 120.4 . .
N2 C11 C10 123.7(3) . .
N2 C11 H11 118.2 . .
C10 C11 H11 118.2 . .
O3 Cl1 O5 108.34(18) . .
O3 Cl1 O6 110.35(15) . .
O4 Cl1 O3 110.4(2) . .
O4 Cl1 O5 109.9(2) . .
O4 Cl1 O6 110.08(18) . .
O5 Cl1 O6 107.71(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.156(2) .
Ag1 N1 2.156(2) 2_755
Ag2 N2 2.223(2) 2_666
Ag2 N2 2.223(2) .
S1 O1 1.420(3) .
S1 O2 1.443(3) .
S1 C6 1.771(3) .
S1 C7 1.796(3) .
O3 Cl1 1.417(2) .
O4 Cl1 1.408(3) .
O5 Cl1 1.423(3) .
O6 Cl1 1.428(2) .
N1 C1 1.340(4) .
N1 C5 1.347(3) .
N2 C7 1.343(4) .
N2 C11 1.339(4) .
C1 H1 0.9300 .
C1 C2 1.374(4) .
C2 H2 0.9300 .
C2 C3 1.371(5) .
C3 H3 0.9300 .
C3 C4 1.373(5) .
C4 H4 0.9300 .
C4 C5 1.376(4) .
C5 C6 1.500(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.367(4) .
C8 H8 0.9300 .
C8 C9 1.379(5) .
C9 H9 0.9300 .
C9 C10 1.368(5) .
C10 H10 0.9300 .
C10 C11 1.373(4) .
C11 H11 0.9300 .
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
Ag1 N1 C1 C2 -177.1(2)
Ag1 N1 C5 C4 177.5(2)
Ag1 N1 C5 C6 -0.9(3)
Ag2 N2 C7 S1 -6.3(3)
Ag2 N2 C7 C8 171.3(2)
Ag2 N2 C11 C10 -170.7(3)
S1 C7 C8 C9 175.5(2)
O1 S1 C6 C5 48.3(2)
O1 S1 C7 N2 34.1(3)
O1 S1 C7 C8 -143.6(3)
O2 S1 C6 C5 -82.9(2)
O2 S1 C7 N2 164.5(2)
O2 S1 C7 C8 -13.2(3)
N1 C1 C2 C3 -0.7(5)
N1 C5 C6 S1 85.9(3)
N2 C7 C8 C9 -2.0(5)
C1 N1 C5 C4 -0.2(4)
C1 N1 C5 C6 -178.6(3)
C1 C2 C3 C4 0.1(5)
C2 C3 C4 C5 0.3(5)
C3 C4 C5 N1 -0.3(4)
C3 C4 C5 C6 178.1(3)
C4 C5 C6 S1 -92.5(3)
C5 N1 C1 C2 0.7(5)
C6 S1 C7 N2 -81.1(2)
C6 S1 C7 C8 101.2(3)
C7 S1 C6 C5 162.9(2)
C7 N2 C11 C10 -0.9(5)
C7 C8 C9 C10 -0.3(5)
C8 C9 C10 C11 1.8(5)
C9 C10 C11 N2 -1.2(5)
C11 N2 C7 S1 -175.0(2)
C11 N2 C7 C8 2.6(4)
