#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:38:21 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180442 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/11/7211102.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_7211102
loop_
_publ_author_name
'Anthony, Savarimuthu Philip'
'Wang, Longsheng'
'Varughese, Sunil'
'Draper, Sylvia M.'
_publ_section_title
;
 A structurally versatile coordination polymer: demonstrating spontaneous
 resolution, conformational polymorphism and gel formation
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6602
_journal_paper_doi               10.1039/c3ce41224e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C15 H8 Ag F3 N2 O4 S'
_chemical_formula_weight         477.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.1665(10)
_cell_length_b                   18.453(4)
_cell_length_c                   18.155(3)
_cell_measurement_temperature    273(2)
_cell_volume                     1730.9(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      273(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4900
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  0.9361
_exptl_absorpt_correction_T_min  0.8244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'blessing, Acta Cryst. 1995(A51) 33-38'
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1510
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1066P)²+6.6176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1935
_reflns_number_gt                1263
_reflns_number_total             1510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41224e.txt
_cod_data_source_block           w1
_cod_original_cell_volume        1730.8(6)
_cod_original_sg_symbol_H-M      C222(1)
_cod_database_code               7211102
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Ag1 Ag 1.0000 1.00158(7) 0.7500 0.0923(5) Uani 1 2 d S
O1 O 0.4915(15) 1.0000 1.0000 0.088(3) Uani 1 2 d S
N1 N 0.7891(19) 1.0533(5) 0.8381(5) 0.093(3) Uani 1 1 d .
C1 C 0.6280(19) 1.0743(5) 0.8786(5) 0.068(2) Uani 1 1 d .
C2 C 0.4327(16) 1.1022(5) 0.9249(4) 0.062(2) Uani 1 1 d .
C3 C 0.305(2) 1.1673(5) 0.9082(6) 0.079(3) Uani 1 1 d .
H3A H 0.3538 1.1946 0.8674 0.095 Uiso 1 1 calc R
C4 C 0.109(2) 1.1896(6) 0.9531(7) 0.084(3) Uani 1 1 d .
H4A H 0.0236 1.2328 0.9425 0.101 Uiso 1 1 calc R
C5 C 0.035(2) 1.1508(6) 1.0125(6) 0.086(3) Uani 1 1 d .
H5A H -0.0995 1.1675 1.0420 0.103 Uiso 1 1 calc R
C6 C 0.157(2) 1.0869(7) 1.0294(5) 0.082(3) Uani 1 1 d .
H6A H 0.1083 1.0608 1.0710 0.098 Uiso 1 1 calc R
C7 C 0.3533(17) 1.0613(5) 0.9837(4) 0.065(2) Uani 1 1 d .
O2 O 0.6859(14) 0.9183(4) 0.7099(4) 0.0867(11) Uani 1 1 d .
S1 S 0.5344(11) 0.8822(3) 0.7809(3) 0.0867(11) Uani 0.50 1 d P
O3 O 0.696(3) 0.8502(10) 0.8363(9) 0.0867(11) Uani 0.50 1 d P
C8 C 0.5000 0.8025(11) 0.7500 0.160(5) Uani 1 2 d SDU
F3 F 0.329(5) 0.7693(12) 0.7943(12) 0.158(6) Uani 0.50 1 d PDU
F1 F 0.326(4) 0.8098(11) 0.6866(10) 0.165(6) Uani 0.50 1 d PDU
F2 F 0.648(5) 0.7511(12) 0.7254(13) 0.160(6) Uani 0.50 1 d PDU
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'
F F 0.0171 0.0103 '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'
Ag Ag -0.8971 1.1015 '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 127.6(5) . 3_756
N1 Ag1 O2 99.8(3) . .
N1 Ag1 O2 114.1(4) 3_756 .
N1 Ag1 O2 114.1(3) . 3_756
N1 Ag1 O2 99.8(3) 3_756 3_756
O2 Ag1 O2 98.3(4) . 3_756
C7 O1 C7 117.2(9) 4_577 .
C1 N1 Ag1 165.1(9) . .
N1 C1 C2 177.4(11) . .
C7 C2 C1 118.6(9) . .
C7 C2 C3 120.0(8) . .
C1 C2 C3 121.2(8) . .
C4 C3 C2 118.5(10) . .
C4 C3 H3A 120.7 . .
C2 C3 H3A 120.7 . .
C5 C4 C3 121.8(11) . .
C5 C4 H4A 119.1 . .
C3 C4 H4A 119.1 . .
C4 C5 C6 120.4(9) . .
C4 C5 H5A 119.8 . .
C6 C5 H5A 119.8 . .
C7 C6 C5 119.5(9) . .
C7 C6 H6A 120.3 . .
C5 C6 H6A 120.3 . .
C2 C7 O1 117.8(7) . .
C2 C7 C6 119.7(9) . .
O1 C7 C6 122.1(8) . .
S1 O2 S1 45.0(4) 3_656 .
S1 O2 Ag1 151.6(6) 3_656 .
S1 O2 Ag1 110.5(4) . .
S1 S1 O2 82.0(6) 3_656 3_656
S1 S1 O3 147.7(9) 3_656 .
O2 S1 O3 128.0(9) 3_656 .
S1 S1 C8 68.2(3) 3_656 .
O2 S1 C8 114.4(5) 3_656 .
O3 S1 C8 86.1(8) . .
S1 S1 F1 118.7(7) 3_656 3_656
O2 S1 F1 138.2(10) 3_656 3_656
O3 S1 F1 31.8(8) . 3_656
C8 S1 F1 54.3(7) . 3_656
S1 S1 O2 53.1(5) 3_656 .
O2 S1 O2 107.6(7) 3_656 .
O3 S1 O2 116.0(7) . .
C8 S1 O2 98.8(4) . .
F1 S1 O2 113.8(9) 3_656 .
F1 O3 S1 86.8(18) 3_656 .
F2 C8 F2 86(2) 3_656 .
F2 C8 F3 22.0(17) 3_656 .
F2 C8 F3 105.2(16) . .
F2 C8 F3 105.2(16) 3_656 3_656
F2 C8 F3 22.0(17) . 3_656
F3 C8 F3 126(3) . 3_656
F2 C8 F1 99.2(14) 3_656 3_656
F2 C8 F1 88.6(18) . 3_656
F3 C8 F1 88.6(14) . 3_656
F3 C8 F1 96.2(14) 3_656 3_656
F2 C8 F1 88.6(18) 3_656 .
F2 C8 F1 99.2(14) . .
F3 C8 F1 96.2(14) . .
F3 C8 F1 88.6(14) 3_656 .
F1 C8 F1 169(2) 3_656 .
F2 C8 S1 128.5(11) 3_656 .
F2 C8 S1 137.2(14) . .
F3 C8 S1 106.6(12) . .
F3 C8 S1 124.1(15) 3_656 .
F1 C8 S1 64.4(10) 3_656 .
F1 C8 S1 105.1(13) . .
F2 C8 S1 137.2(13) 3_656 3_656
F2 C8 S1 128.5(11) . 3_656
F3 C8 S1 124.1(14) . 3_656
F3 C8 S1 106.6(12) 3_656 3_656
F1 C8 S1 105.1(13) 3_656 3_656
F1 C8 S1 64.4(10) . 3_656
S1 C8 S1 43.6(6) . 3_656
F2 F3 C8 74(3) 3_656 .
O3 F1 C8 122(2) 3_656 .
O3 F1 S1 61.4(16) 3_656 3_656
C8 F1 S1 61.2(11) . 3_656
F3 F2 C8 84(3) 3_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.158(7) .
Ag1 N1 2.158(8) 3_756
Ag1 O2 2.350(7) .
Ag1 O2 2.350(7) 3_756
O1 C7 1.370(10) 4_577
O1 C7 1.370(10) .
N1 C1 1.176(12) .
C1 C2 1.411(13) .
C2 C7 1.370(12) .
C2 C3 1.402(14) .
C3 C4 1.367(15) .
C3 H3A 0.9300 .
C4 C5 1.349(16) .
C4 H4A 0.9300 .
C5 C6 1.372(16) .
C5 H5A 0.9300 .
C6 C7 1.394(13) .
C6 H6A 0.9300 .
O2 S1 1.330(10) 3_656
O2 S1 1.647(10) .
S1 S1 1.176(10) 3_656
S1 O2 1.330(10) 3_656
S1 O3 1.433(16) .
S1 C8 1.583(19) .
S1 F1 1.63(2) 3_656
O3 F1 0.86(2) 3_656
C8 F2 1.298(17) 3_656
C8 F2 1.298(17) .
C8 F3 1.342(17) .
C8 F3 1.342(17) 3_656
C8 F1 1.468(16) 3_656
C8 F1 1.468(16) .
C8 S1 1.583(19) 3_656
F3 F2 0.50(4) 3_656
F1 O3 0.86(2) 3_656
F1 S1 1.63(2) 3_656
F2 F3 0.50(4) 3_656
