#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/35/4513539.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_4513539
loop_
_publ_author_name
'Andreychuk, Nicholas R.'
'Allard, Sheena R.'
'Parent, Shawna L. M.'
'Assoud, Abdeljalil'
'MacKinnon, Craig D.'
_publ_section_title
;
 Not Too Big and Not Too Small: “Goldilocks” Anion Size for
 Three-Dimensional Metal--Organic Frameworks Containing Oligothiophene
 Dinitrile Ligands (C4H2S)n(CN)2(n= 1, 2, 3) Bridging Silver(I) Cations
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4377
_journal_paper_doi               10.1021/acs.cgd.5b00698
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C13 H10 Ag F6 N2 S Sb'
_chemical_formula_weight         569.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 102.2340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5741(10)
_cell_length_b                   14.1549(12)
_cell_length_c                   10.9185(9)
_cell_measurement_temperature    296(2)
_cell_volume                     1748.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22911
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    2.841
_exptl_absorpt_correction_T_max  0.9454
_exptl_absorpt_correction_T_min  0.4278
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'APEX II'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.271
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.00082(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0470
_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)+(0.0139P)²+4.4043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                3042
_reflns_number_total             4220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00698_si_002.cif
_cod_data_source_block           1_AgSbF6_C7H8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513539--4513545.cif.
;
_cod_original_sg_symbol_H-M      P2_1/c
_cod_database_code               4513539
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Sb1 Sb 0.21220(4) 0.07725(3) 0.34828(3) 0.06976(16) Uani 1 1 d .
Ag1 Ag 0.73351(4) 0.13954(5) 0.95149(6) 0.1024(2) Uani 1 1 d .
S1 S 0.24533(11) 0.10657(12) 0.98609(13) 0.0648(4) Uani 1 1 d .
C2 C 0.3231(4) 0.1049(4) 0.8699(5) 0.0507(11) Uani 1 1 d .
C3 C 0.2532(5) 0.1094(4) 0.7539(5) 0.0673(15) Uani 1 1 d .
H3A H 0.2815 0.1096 0.6803 0.081 Uiso 1 1 calc R
C4 C 0.1333(5) 0.1136(5) 0.7576(5) 0.0713(16) Uani 1 1 d .
H4A H 0.0725 0.1170 0.6868 0.086 Uiso 1 1 calc R
C5 C 0.1161(4) 0.1123(4) 0.8763(5) 0.0544(12) Uani 1 1 d .
C6 C 0.0048(5) 0.1175(4) 0.9123(5) 0.0644(14) Uani 1 1 d .
N7 N -0.0855(4) 0.1226(4) 0.9354(5) 0.0761(15) Uani 1 1 d .
C8 C 0.4488(4) 0.1030(4) 0.8991(5) 0.0539(12) Uani 1 1 d .
N9 N 0.5486(4) 0.1025(4) 0.9218(4) 0.0650(12) Uani 1 1 d .
F1 F 0.3150(5) 0.1731(3) 0.3262(5) 0.1411(19) Uani 1 1 d .
F2 F 0.1140(4) -0.0198(4) 0.3723(5) 0.1320(17) Uani 1 1 d .
F3 F 0.1379(5) 0.1569(3) 0.4425(4) 0.1343(18) Uani 1 1 d .
F4 F 0.3170(4) 0.0386(3) 0.4928(3) 0.1112(14) Uani 1 1 d .
F5 F 0.1106(4) 0.1143(4) 0.2030(4) 0.135(2) Uani 1 1 d .
F6 F 0.2875(4) -0.0026(3) 0.2554(3) 0.0964(12) Uani 1 1 d .
C10 C 0.7369(8) 0.2324(5) 0.6432(8) 0.097(2) Uani 1 1 d .
H10A H 0.7530 0.1861 0.5888 0.117 Uiso 1 1 calc R
C11 C 0.6288(9) 0.2364(7) 0.6596(9) 0.111(3) Uani 1 1 d .
C12 C 0.6000(17) 0.3095(9) 0.7439(11) 0.190(7) Uani 1 1 d .
H12A H 0.5240 0.3175 0.7575 0.228 Uiso 1 1 calc R
C13 C 0.689(2) 0.3633(9) 0.7990(13) 0.205(9) Uani 1 1 d .
H13A H 0.6761 0.4112 0.8527 0.246 Uiso 1 1 calc R
C14 C 0.804(2) 0.3499(11) 0.7783(12) 0.200(9) Uani 1 1 d .
H14A H 0.8634 0.3867 0.8262 0.239 Uiso 1 1 calc R
C15 C 0.8358(10) 0.2931(11) 0.7015(14) 0.167(6) Uani 1 1 d .
H15A H 0.9112 0.2905 0.6847 0.200 Uiso 1 1 calc R
C16 C 0.5311(10) 0.1883(10) 0.6065(10) 0.197(7) Uani 1 1 d .
H16A H 0.5510 0.1408 0.5518 0.295 Uiso 1 1 calc R
H16B H 0.4742 0.2309 0.5592 0.295 Uiso 1 1 calc R
H16C H 0.4983 0.1588 0.6706 0.295 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'
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'
Sb Sb -0.5866 1.5461 '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
F2 Sb1 F5 92.0(3) . .
F2 Sb1 F1 178.3(3) . .
F5 Sb1 F1 89.4(3) . .
F2 Sb1 F6 89.9(2) . .
F5 Sb1 F6 89.46(19) . .
F1 Sb1 F6 89.2(2) . .
F2 Sb1 F3 90.1(2) . .
F5 Sb1 F3 91.1(2) . .
F1 Sb1 F3 90.7(3) . .
F6 Sb1 F3 179.5(2) . .
F2 Sb1 F4 88.3(2) . .
F5 Sb1 F4 178.7(2) . .
F1 Sb1 F4 90.3(2) . .
F6 Sb1 F4 89.26(18) . .
F3 Sb1 F4 90.2(2) . .
N7 Ag1 N9 155.7(2) 1_655 .
C2 S1 C5 90.0(2) . .
C3 C2 C8 126.3(5) . .
C3 C2 S1 113.0(4) . .
C8 C2 S1 120.7(4) . .
C2 C3 C4 112.1(5) . .
C5 C4 C3 112.1(5) . .
C4 C5 C6 126.0(5) . .
C4 C5 S1 112.8(4) . .
C6 C5 S1 121.1(4) . .
N7 C6 C5 177.0(6) . .
C6 N7 Ag1 171.5(5) . 1_455
N9 C8 C2 179.2(6) . .
C8 N9 Ag1 165.2(5) . .
C11 C10 C15 126.8(11) . .
C10 C11 C16 131.6(12) . .
C10 C11 C12 118.0(11) . .
C16 C11 C12 110.2(12) . .
C13 C12 C11 115.6(15) . .
C12 C13 C14 121.5(14) . .
C15 C14 C13 127.3(19) . .
C14 C15 C10 110.5(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 F2 1.837(4) .
Sb1 F5 1.839(4) .
Sb1 F1 1.854(5) .
Sb1 F6 1.854(4) .
Sb1 F3 1.855(4) .
Sb1 F4 1.857(4) .
Ag1 N7 2.152(4) 1_655
Ag1 N9 2.160(4) .
S1 C2 1.705(5) .
S1 C5 1.709(5) .
C2 C3 1.352(7) .
C2 C8 1.421(7) .
C3 C4 1.398(7) .
C4 C5 1.353(7) .
C5 C6 1.426(7) .
C6 N7 1.128(6) .
N7 Ag1 2.152(4) 1_455
C8 N9 1.130(6) .
C10 C11 1.302(11) .
C10 C15 1.465(15) .
C11 C16 1.342(12) .
C11 C12 1.469(14) .
C12 C13 1.32(2) .
C13 C14 1.41(2) .
C14 C15 1.271(17) .
