#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/35/4513540.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_4513540
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            'C20 H11 Ag B F4 N3 O2 S3'
_chemical_formula_weight         616.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.265(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.282(3)
_cell_length_b                   16.864(5)
_cell_length_c                   13.621(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2255.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16928
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.9299
_exptl_absorpt_correction_T_min  0.6945
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'APEX II'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00313(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0377
_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)+(0.0135P)²+1.2792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                5115
_reflns_number_total             6512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00698_si_002.cif
_cod_data_source_block           3_AgBF4_C6H5NO2
_cod_depositor_comments
'Adding full bibliography for 4513539--4513545.cif.'
_cod_original_sg_symbol_H-M      P2_1/n
_cod_database_code               4513540
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ag1 Ag 0.28598(2) 0.023983(13) 0.462285(15) 0.04149(8) Uani 1 1 d .
S12 S 0.78898(7) -0.08188(4) -0.03485(5) 0.03390(14) Uani 1 1 d .
S14 S 0.96465(7) 0.03651(4) -0.25036(5) 0.03920(16) Uani 1 1 d .
S4 S 0.58629(7) 0.03888(4) 0.16219(5) 0.03329(14) Uani 1 1 d .
N1 N 0.3999(2) 0.00577(14) 0.35720(17) 0.0410(5) Uani 1 1 d .
C2 C 0.4578(3) -0.01044(16) 0.30096(18) 0.0352(6) Uani 1 1 d .
C3 C 0.5299(3) -0.03197(16) 0.23055(18) 0.0343(5) Uani 1 1 d .
C5 C 0.6543(2) -0.03281(15) 0.10206(17) 0.0301(5) Uani 1 1 d .
C6 C 0.6332(3) -0.10690(16) 0.1347(2) 0.0429(7) Uani 1 1 d .
H6A H 0.6630 -0.1530 0.1108 0.051 Uiso 1 1 calc R
C7 C 0.5619(3) -0.10640(17) 0.2082(2) 0.0454(7) Uani 1 1 d .
H7A H 0.5392 -0.1519 0.2381 0.054 Uiso 1 1 calc R
C8 C 0.7229(2) -0.01013(14) 0.02771(17) 0.0287(5) Uani 1 1 d .
C9 C 0.7454(3) 0.06372(15) -0.00362(19) 0.0347(5) Uani 1 1 d .
H9A H 0.7169 0.1098 0.0213 0.042 Uiso 1 1 calc R
C10 C 0.8161(3) 0.06333(16) -0.07746(19) 0.0359(6) Uani 1 1 d .
H10A H 0.8395 0.1093 -0.1060 0.043 Uiso 1 1 calc R
C11 C 0.8470(2) -0.01054(15) -0.10307(17) 0.0287(5) Uani 1 1 d .
C13 C 0.9210(2) -0.03359(15) -0.17375(17) 0.0298(5) Uani 1 1 d .
C15 C 1.0454(2) -0.03427(16) -0.30277(18) 0.0348(6) Uani 1 1 d .
C16 C 1.0389(3) -0.10723(17) -0.2624(2) 0.0447(7) Uani 1 1 d .
H16A H 1.0777 -0.1524 -0.2812 0.054 Uiso 1 1 calc R
C17 C 0.9674(3) -0.10700(16) -0.1894(2) 0.0420(6) Uani 1 1 d .
H17A H 0.9530 -0.1523 -0.1550 0.050 Uiso 1 1 calc R
C18 C 1.1125(3) -0.01279(17) -0.37581(19) 0.0357(6) Uani 1 1 d .
N19 N 0.1666(2) 0.00427(15) 0.56492(17) 0.0418(5) Uani 1 1 d .
C20 C 0.1964(3) -0.20081(14) 0.4391(2) 0.0353(5) Uani 1 1 d .
C21 C 0.2735(3) -0.20371(16) 0.3715(2) 0.0399(6) Uani 1 1 d .
H21A H 0.3638 -0.1872 0.3911 0.048 Uiso 1 1 calc R
C22 C 0.2113(3) -0.23193(18) 0.2740(2) 0.0506(7) Uani 1 1 d .
H22A H 0.2606 -0.2357 0.2269 0.061 Uiso 1 1 calc R
C23 C 0.0767(4) -0.25457(19) 0.2457(3) 0.0583(9) Uani 1 1 d .
H23A H 0.0357 -0.2734 0.1795 0.070 Uiso 1 1 calc R
C24 C 0.0018(3) -0.24959(19) 0.3143(3) 0.0547(8) Uani 1 1 d .
H24A H -0.0896 -0.2642 0.2939 0.066 Uiso 1 1 calc R
C25 C 0.0616(3) -0.22314(17) 0.4129(2) 0.0451(7) Uani 1 1 d .
H25A H 0.0127 -0.2204 0.4603 0.054 Uiso 1 1 calc R
N26 N 0.2633(3) -0.17446(14) 0.54428(18) 0.0413(5) Uani 1 1 d .
O27 O 0.3640(2) -0.13236(13) 0.55999(17) 0.0542(5) Uani 1 1 d .
O28 O 0.2144(2) -0.19589(13) 0.61194(16) 0.0577(6) Uani 1 1 d .
B1 B 0.3153(4) 0.2153(2) 0.5261(3) 0.0483(8) Uani 1 1 d .
F1 F 0.2048(3) 0.19233(18) 0.4508(2) 0.1134(10) Uani 1 1 d .
F2 F 0.2814(2) 0.25139(13) 0.60541(18) 0.0839(7) Uani 1 1 d .
F3 F 0.3971(2) 0.26518(11) 0.48957(16) 0.0732(6) Uani 1 1 d .
F4 F 0.3931(2) 0.14809(10) 0.56445(15) 0.0605(5) 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'
B B 0.0013 0.0007 '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
N1 Ag1 N19 162.70(9) .
N1 Ag1 F4 104.43(8) .
N19 Ag1 F4 90.53(8) .
C8 S12 C11 91.54(12) .
C13 S14 C15 91.13(12) .
C3 S4 C5 91.12(12) .
C2 N1 Ag1 174.3(2) .
N1 C2 C3 179.2(3) .
C7 C3 C2 126.7(2) .
C7 C3 S4 112.30(19) .
C2 C3 S4 121.0(2) .
C6 C5 C8 128.9(2) .
C6 C5 S4 111.20(18) .
C8 C5 S4 119.92(19) .
C5 C6 C7 113.2(2) .
C5 C6 H6A 123.4 .
C7 C6 H6A 123.4 .
C3 C7 C6 112.2(2) .
C3 C7 H7A 123.9 .
C6 C7 H7A 123.9 .
C9 C8 C5 128.8(2) .
C9 C8 S12 110.96(17) .
C5 C8 S12 120.27(18) .
C8 C9 C10 113.2(2) .
C8 C9 H9A 123.4 .
C10 C9 H9A 123.4 .
C11 C10 C9 113.5(2) .
C11 C10 H10A 123.2 .
C9 C10 H10A 123.2 .
C10 C11 C13 128.9(2) .
C10 C11 S12 110.82(17) .
C13 C11 S12 120.26(19) .
C17 C13 C11 128.6(2) .
C17 C13 S14 111.21(18) .
C11 C13 S14 120.13(19) .
C16 C15 C18 127.5(2) .
C16 C15 S14 111.86(18) .
C18 C15 S14 120.6(2) .
C15 C16 C17 112.6(2) .
C15 C16 H16A 123.7 .
C17 C16 H16A 123.7 .
C13 C17 C16 113.2(2) .
C13 C17 H17A 123.4 .
C16 C17 H17A 123.4 .
N19 C18 C15 179.7(3) 1_654
C18 N19 Ag1 172.6(2) 1_456
C25 C20 C21 123.4(3) .
C25 C20 N26 118.8(2) .
C21 C20 N26 117.9(2) .
C22 C21 C20 117.5(3) .
C22 C21 H21A 121.3 .
C20 C21 H21A 121.3 .
C23 C22 C21 120.4(3) .
C23 C22 H22A 119.8 .
C21 C22 H22A 119.8 .
C22 C23 C24 120.7(3) .
C22 C23 H23A 119.6 .
C24 C23 H23A 119.6 .
C25 C24 C23 120.3(3) .
C25 C24 H24A 119.9 .
C23 C24 H24A 119.9 .
C24 C25 C20 117.8(3) .
C24 C25 H25A 121.1 .
C20 C25 H25A 121.1 .
O27 N26 O28 123.7(3) .
O27 N26 C20 118.4(2) .
O28 N26 C20 117.9(2) .
F1 B1 F2 112.0(3) .
F1 B1 F3 111.6(3) .
F2 B1 F3 109.8(3) .
F1 B1 F4 108.2(3) .
F2 B1 F4 108.5(3) .
F3 B1 F4 106.7(3) .
B1 F4 Ag1 110.67(19) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.124(2) .
Ag1 N19 2.142(2) .
Ag1 F4 2.5729(19) .
S12 C8 1.731(2) .
S12 C11 1.731(2) .
S14 C13 1.722(2) .
S14 C15 1.725(3) .
S4 C3 1.718(3) .
S4 C5 1.721(2) .
N1 C2 1.135(3) .
C2 C3 1.422(3) .
C3 C7 1.355(4) .
C5 C6 1.365(4) .
C5 C8 1.447(3) .
C6 C7 1.406(3) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.358(3) .
C9 C10 1.405(3) .
C9 H9A 0.9300 .
C10 C11 1.357(3) .
C10 H10A 0.9300 .
C11 C13 1.446(3) .
C13 C17 1.366(4) .
C15 C16 1.357(4) .
C15 C18 1.416(3) .
C16 C17 1.402(3) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 N19 1.145(3) 1_654
N19 C18 1.145(3) 1_456
C20 C25 1.377(4) .
C20 C21 1.383(4) .
C20 N26 1.463(3) .
C21 C22 1.377(4) .
C21 H21A 0.9300 .
C22 C23 1.376(4) .
C22 H22A 0.9300 .
C23 C24 1.379(5) .
C23 H23A 0.9300 .
C24 C25 1.375(4) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
N26 O27 1.221(3) .
N26 O28 1.228(3) .
B1 F1 1.343(4) .
B1 F2 1.371(4) .
B1 F3 1.382(4) .
B1 F4 1.396(4) .
