#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/52/4505215.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_4505215
loop_
_publ_author_name
'Awaleh, Mohamed Osman'
'Badia, Antonella'
'Brisse, François'
_publ_section_title
;
 Silver Coodination Polymers with Flexible Ligands. Syntheses, Crystal
 Structures, and Effect of the Counteranion and the Solvent on the
 Structure of Complexes [AgL1X]∞ of the Bis(Phenylthio)methane
 LigandL1with Silver(I) Salts, X = ClO4-, BF4-, CF3COO-, CF3SO3-,
 CF3CF2CF2COO-, and-OOCCF2CF2COO-
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1897
_journal_paper_doi               10.1021/cg050180u
_journal_volume                  5
_journal_year                    2005
_chemical_absolute_configuration rmad
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C13 H12 S2'
_chemical_formula_sum            'C13 H12 S2'
_chemical_formula_weight         232.35
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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            2
_cell_length_a                   10.0741(2)
_cell_length_b                   12.2003(2)
_cell_length_c                   4.63000(10)
_cell_measurement_reflns_used    5025
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      72.24
_cell_measurement_theta_min      3.62
_cell_volume                     569.060(19)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Smart 2000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            6138
_diffrn_reflns_theta_full        72.88
_diffrn_reflns_theta_max         72.88
_diffrn_reflns_theta_min         5.70
_diffrn_standards_decay_%        -0.05
_diffrn_standards_number         59
_exptl_absorpt_coefficient_mu    3.907
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), 420 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.13(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0645P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                1048
_reflns_number_total             1119
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg050180usi20050425_041923.cif
_cod_data_source_block           Ligand
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21212
_cod_database_code               4505215
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'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
S1 S 0.85186(4) 0.52685(3) -0.00252(12) 0.04499(18) Uani 1 1 d .
C1 C 0.87848(18) 0.65866(14) 0.1450(4) 0.0370(4) Uani 1 1 d .
C2 C 0.7853(2) 0.69245(16) 0.3477(5) 0.0429(4) Uani 1 1 d .
H2 H 0.7164 0.6447 0.4021 0.051 Uiso 1 1 calc R
C3 C 0.7929(2) 0.79547(16) 0.4699(5) 0.0493(5) Uani 1 1 d .
H3 H 0.7294 0.8175 0.6068 0.059 Uiso 1 1 calc R
C4 C 0.8939(2) 0.86654(16) 0.3914(5) 0.0484(5) Uani 1 1 d .
H4 H 0.8990 0.9369 0.4736 0.058 Uiso 1 1 calc R
C5 C 0.9869(2) 0.83304(16) 0.1914(5) 0.0473(5) Uani 1 1 d .
H5 H 1.0557 0.8809 0.1376 0.057 Uiso 1 1 calc R
C6 C 0.98009(19) 0.72948(15) 0.0687(4) 0.0436(5) Uani 1 1 d .
H6 H 1.0445 0.7073 -0.0662 0.052 Uiso 1 1 calc R
C7 C 1.0000 0.5000 -0.2081(6) 0.0445(6) Uani 1 2 d S
H7 H 0.9832 0.4368 -0.3334 0.053 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0381(3) 0.0364(3) 0.0605(3) 0.0011(2) -0.0031(2) -0.00227(15)
C1 0.0332(9) 0.0363(8) 0.0414(9) 0.0087(7) -0.0062(7) 0.0028(7)
C2 0.0357(9) 0.0443(10) 0.0487(10) 0.0077(8) -0.0005(9) -0.0019(8)
C3 0.0431(9) 0.0520(10) 0.0527(12) -0.0020(9) 0.0029(11) 0.0074(8)
C4 0.0490(11) 0.0381(9) 0.0582(12) -0.0006(8) -0.0092(9) 0.0030(9)
C5 0.0420(10) 0.0414(10) 0.0584(12) 0.0069(9) -0.0041(9) -0.0078(8)
C6 0.0371(9) 0.0409(9) 0.0529(13) 0.0024(7) 0.0038(8) -0.0022(7)
C7 0.0543(16) 0.0397(14) 0.0396(13) 0.000 0.000 0.0001(11)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
S S 0.3331 0.5567 '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_site_symmetry_1
_geom_angle
_geom_angle_publ_flag
C1 S1 C7 . 104.13(7) y
C2 C1 C6 . 119.10(17) y
C2 C1 S1 . 115.34(14) y
C6 C1 S1 . 125.53(15) y
C3 C2 C1 . 120.58(18) y
C3 C2 H2 . 119.7 ?
C1 C2 H2 . 119.7 ?
C4 C3 C2 . 120.2(2) y
C4 C3 H3 . 119.9 ?
C2 C3 H3 . 119.9 ?
C3 C4 C5 . 119.30(19) y
C3 C4 H4 . 120.4 ?
C5 C4 H4 . 120.4 ?
C6 C5 C4 . 120.76(18) y
C6 C5 H5 . 119.6 ?
C4 C5 H5 . 119.6 ?
C5 C6 C1 . 120.02(18) y
C5 C6 H6 . 120 ?
C1 C6 H6 . 120 ?
S1 C7 S1 2_765 116.16(14) y
S1 C7 H7 2_765 108.2 ?
S1 C7 H7 . 108.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C1 . 1.7675(18) y
S1 C7 . 1.8001(15) y
C1 C2 . 1.390(3) y
C1 C6 . 1.385(3) y
C2 C3 . 1.380(3) y
C2 H2 . 0.94 ?
C3 C4 . 1.385(3) y
C3 H3 . 0.94 ?
C4 C5 . 1.379(3) y
C4 H4 . 0.94 ?
C5 C6 . 1.387(3) y
C5 H5 . 0.94 ?
C6 H6 . 0.94 ?
C7 S1 2_765 1.8001(14) y
C7 H7 . 0.98 ?
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_site_symmetry_4
_geom_torsion
C7 S1 C1 C2 . -171.36(15)
C7 S1 C1 C6 . 10.63(18)
C6 C1 C2 C3 . 0.6(3)
S1 C1 C2 C3 . -177.60(16)
C1 C2 C3 C4 . 0.0(3)
C2 C3 C4 C5 . -0.3(3)
C3 C4 C5 C6 . 0.1(3)
C4 C5 C6 C1 . 0.5(3)
C2 C1 C6 C5 . -0.8(3)
S1 C1 C6 C5 . 177.13(15)
C1 S1 C7 S1 2_765 71.79(6)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 77097
