#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/23/7222347.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_7222347
loop_
_publ_author_name
'Alen, Jo'
'Van Meervelt, Luc'
'Dehaen, Wim'
'Dobrzańska, Liliana'
_publ_section_title
;
 Solvent diffusion through a non-porous crystal ‘caught in the
 act’ and related single-crystal-to-single-crystal transformations
 in a cationic dinuclear Ag(i) complex
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8957
_journal_paper_doi               10.1039/C5CE01348H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C34 H40 Ag2 N8, 2(B F4)'
_chemical_formula_sum            'C34 H40 Ag2 B2 F8 N8'
_chemical_formula_weight         950.10
_chemical_name_common            work
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-08 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                92.162(5)
_cell_angle_beta                 96.638(6)
_cell_angle_gamma                104.282(6)
_cell_formula_units_Z            1
_cell_length_a                   8.9739(7)
_cell_length_b                   9.4407(6)
_cell_length_c                   11.7436(8)
_cell_measurement_temperature    100(2)
_cell_volume                     955.43(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SuperNova, Eos'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9149
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  0.8349
_exptl_absorpt_correction_T_min  0.7858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,Version 1.171.35.21 
(release 20-01-2012 CrysAlis171 .NET)(compiled Jan 23 2012,18:06:46).
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.976
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4118
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0500
_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)+(0.0651P)²+2.3981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                3632
_reflns_number_total             4118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01348h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7222347--7222352.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7222347
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.13160(4) 0.54768(4) 0.80235(3) 0.02965(13) Uani 1 1 d . . .
N1 N 0.3153(4) 0.4517(4) 0.7835(3) 0.0289(8) Uani 1 1 d . . .
C2 C 0.3230(5) 0.3485(5) 0.7072(4) 0.0306(10) Uani 1 1 d . . .
H2 H 0.2410 0.3018 0.6491 0.037 Uiso 1 1 calc R . .
N3 N 0.4625(4) 0.3178(4) 0.7227(3) 0.0299(8) Uani 1 1 d . . .
C4 C 0.5500(6) 0.4074(6) 0.8144(4) 0.0335(10) Uani 1 1 d . . .
H4 H 0.6533 0.4107 0.8458 0.040 Uiso 1 1 calc R . .
C5 C 0.4576(6) 0.4907(5) 0.8511(4) 0.0325(10) Uani 1 1 d . . .
H5 H 0.4866 0.5636 0.9131 0.039 Uiso 1 1 calc R . .
C6 C 0.5135(6) 0.2024(6) 0.6599(4) 0.0353(11) Uani 1 1 d . . .
H6A H 0.5287 0.1268 0.7131 0.042 Uiso 1 1 calc R . .
H6B H 0.6144 0.2463 0.6333 0.042 Uiso 1 1 calc R . .
C7 C 0.3976(5) 0.1305(5) 0.5576(4) 0.0312(10) Uani 1 1 d . . .
C8 C 0.4120(5) 0.1850(5) 0.4490(4) 0.0275(9) Uani 1 1 d . . .
C9 C 0.3127(5) 0.1071(5) 0.3514(4) 0.0280(9) Uani 1 1 d . . .
C10 C 0.1967(5) -0.0178(5) 0.3653(5) 0.0338(10) Uani 1 1 d . . .
C11 C 0.1804(6) -0.0642(5) 0.4751(5) 0.0375(11) Uani 1 1 d . . .
H11 H 0.0987 -0.1468 0.4849 0.045 Uiso 1 1 calc R . .
C12 C 0.2803(6) 0.0065(5) 0.5712(4) 0.0355(11) Uani 1 1 d . . .
C13 C 0.5307(5) 0.3247(5) 0.4355(5) 0.0345(10) Uani 1 1 d . . .
H13A H 0.5536 0.3860 0.5077 0.052 Uiso 1 1 calc R . .
H13B H 0.4900 0.3774 0.3739 0.052 Uiso 1 1 calc R . .
H13C H 0.6258 0.3016 0.4162 0.052 Uiso 1 1 calc R . .
C14 C 0.0898(6) -0.1049(6) 0.2633(6) 0.0478(14) Uani 1 1 d . . .
H14A H 0.0315 -0.0421 0.2236 0.072 Uiso 1 1 calc R . .
H14B H 0.0173 -0.1887 0.2902 0.072 Uiso 1 1 calc R . .
H14C H 0.1515 -0.1401 0.2102 0.072 Uiso 1 1 calc R . .
C15 C 0.2590(8) -0.0530(6) 0.6881(5) 0.0478(14) Uani 1 1 d . . .
H15A H 0.3435 -0.0981 0.7130 0.072 Uiso 1 1 calc R . .
H15B H 0.1596 -0.1265 0.6829 0.072 Uiso 1 1 calc R . .
H15C H 0.2602 0.0273 0.7438 0.072 Uiso 1 1 calc R . .
C16 C 0.3370(5) 0.1542(5) 0.2320(4) 0.0312(10) Uani 1 1 d . . .
H16A H 0.4405 0.2233 0.2353 0.037 Uiso 1 1 calc R . .
H16B H 0.3361 0.0672 0.1818 0.037 Uiso 1 1 calc R . .
N17 N 0.2184(4) 0.2253(4) 0.1801(3) 0.0305(8) Uani 1 1 d . . .
C18 C 0.1363(5) 0.3008(5) 0.2350(4) 0.0296(9) Uani 1 1 d . . .
H18 H 0.1438 0.3153 0.3161 0.035 Uiso 1 1 calc R . .
N19 N 0.0433(4) 0.3523(4) 0.1607(3) 0.0303(8) Uani 1 1 d . . .
C20 C 0.0694(6) 0.3075(7) 0.0524(5) 0.0434(13) Uani 1 1 d . . .
H20 H 0.0191 0.3279 -0.0185 0.052 Uiso 1 1 calc R . .
C21 C 0.1779(6) 0.2301(7) 0.0640(4) 0.0425(12) Uani 1 1 d . . .
H21 H 0.2183 0.1875 0.0038 0.051 Uiso 1 1 calc R . .
B22 B 0.0323(14) 0.5105(15) 0.4779(10) 0.038(3) Uani 0.50 1 d PDU A -1
F23 F -0.1174(9) 0.4641(12) 0.4406(8) 0.075(2) Uani 0.50 1 d PDU A -1
F24 F 0.1089(7) 0.5832(6) 0.3924(5) 0.0408(13) Uani 0.50 1 d P A -1
F25 F 0.0681(9) 0.6109(7) 0.5789(5) 0.0454(15) Uani 0.50 1 d P A -1
F26 F 0.1000(8) 0.3997(7) 0.5043(6) 0.0486(15) Uani 0.50 1 d PU A -1
B27 B 0.4073(11) 0.8851(11) 0.9991(8) 0.032(2) Uani 0.50 1 d PDU B -1
F28 F 0.3091(8) 0.8398(8) 1.0794(6) 0.0498(16) Uani 0.50 1 d PD B -1
F29 F 0.3936(11) 1.0220(8) 0.9644(7) 0.0476(19) Uani 0.50 1 d PD B -1
F30 F 0.5626(9) 0.9024(11) 1.0482(8) 0.0513(19) Uani 0.50 1 d PD B -1
F31 F 0.3716(7) 0.7823(7) 0.9088(5) 0.0436(14) Uani 0.50 1 d PD B -1
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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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_3
N1 Ag1 N19 174.08(15) 2_566
C2 N1 C5 106.3(4) .
C2 N1 Ag1 129.1(3) .
C5 N1 Ag1 124.6(3) .
N1 C2 N3 111.0(4) .
N1 C2 H2 124.5 .
N3 C2 H2 124.5 .
C2 N3 C4 107.6(4) .
C2 N3 C6 127.6(4) .
C4 N3 C6 124.7(4) .
C5 C4 N3 105.9(4) .
C5 C4 H4 127.0 .
N3 C4 H4 127.0 .
C4 C5 N1 109.1(4) .
C4 C5 H5 125.4 .
N1 C5 H5 125.4 .
N3 C6 C7 112.3(4) .
N3 C6 H6A 109.1 .
C7 C6 H6A 109.1 .
N3 C6 H6B 109.1 .
C7 C6 H6B 109.1 .
H6A C6 H6B 107.9 .
C12 C7 C8 120.4(5) .
C12 C7 C6 119.6(5) .
C8 C7 C6 119.9(4) .
C7 C8 C9 119.3(4) .
C7 C8 C13 120.4(4) .
C9 C8 C13 120.3(4) .
C10 C9 C8 120.0(4) .
C10 C9 C16 119.5(4) .
C8 C9 C16 120.4(4) .
C11 C10 C9 119.0(5) .
C11 C10 C14 119.4(5) .
C9 C10 C14 121.6(5) .
C10 C11 C12 122.0(5) .
C10 C11 H11 119.0 .
C12 C11 H11 119.0 .
C11 C12 C7 119.1(5) .
C11 C12 C15 119.2(5) .
C7 C12 C15 121.7(5) .
C8 C13 H13A 109.5 .
C8 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C8 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C10 C14 H14A 109.5 .
C10 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C10 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C12 C15 H15A 109.5 .
C12 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C12 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
N17 C16 C9 113.4(4) .
N17 C16 H16A 108.9 .
C9 C16 H16A 108.9 .
N17 C16 H16B 108.9 .
C9 C16 H16B 108.9 .
H16A C16 H16B 107.7 .
C18 N17 C21 107.7(4) .
C18 N17 C16 127.4(4) .
C21 N17 C16 124.8(4) .
N19 C18 N17 110.9(4) .
N19 C18 H18 124.6 .
N17 C18 H18 124.6 .
C18 N19 C20 105.8(4) .
C18 N19 Ag1 127.1(3) 2_566
C20 N19 Ag1 126.4(3) 2_566
C21 C20 N19 109.1(4) .
C21 C20 H20 125.4 .
N19 C20 H20 125.4 .
C20 C21 N17 106.5(4) .
C20 C21 H21 126.8 .
N17 C21 H21 126.8 .
F23 B22 F26 113.1(11) .
F23 B22 F24 109.4(10) .
F26 B22 F24 106.6(9) .
F23 B22 F25 114.2(10) .
F26 B22 F25 106.1(9) .
F24 B22 F25 107.0(9) .
F31 B27 F28 108.8(8) .
F31 B27 F29 111.6(8) .
F28 B27 F29 109.5(8) .
F31 B27 F30 109.7(8) .
F28 B27 F30 110.0(8) .
F29 B27 F30 107.2(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.096(4) .
Ag1 N19 2.098(4) 2_566
N1 C2 1.319(6) .
N1 C5 1.382(6) .
C2 N3 1.347(6) .
C2 H2 0.9500 .
N3 C4 1.379(6) .
N3 C6 1.484(6) .
C4 C5 1.367(7) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.513(7) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C12 1.396(7) .
C7 C8 1.401(7) .
C8 C9 1.423(6) .
C8 C13 1.503(7) .
C9 C10 1.396(7) .
C9 C16 1.511(7) .
C10 C11 1.390(8) .
C10 C14 1.517(7) .
C11 C12 1.392(8) .
C11 H11 0.9500 .
C12 C15 1.517(7) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 N17 1.480(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
N17 C18 1.342(6) .
N17 C21 1.375(7) .
C18 N19 1.326(6) .
C18 H18 0.9500 .
N19 C20 1.388(6) .
N19 Ag1 2.098(4) 2_566
C20 C21 1.352(7) .
C20 H20 0.9500 .
C21 H21 0.9500 .
B22 F23 1.323(13) .
B22 F26 1.362(15) .
B22 F24 1.389(13) .
B22 F25 1.443(14) .
B27 F31 1.364(10) .
B27 F28 1.373(11) .
B27 F29 1.399(11) .
B27 F30 1.413(11) .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5 N1 C2 N3 0.5(5) . .
Ag1 N1 C2 N3 179.1(3) . .
N1 C2 N3 C4 -0.2(6) . .
N1 C2 N3 C6 175.7(4) . .
C2 N3 C4 C5 -0.2(5) . .
C6 N3 C4 C5 -176.3(5) . .
N3 C4 C5 N1 0.5(6) . .
C2 N1 C5 C4 -0.6(5) . .
Ag1 N1 C5 C4 -179.4(3) . .
C2 N3 C6 C7 9.2(7) . .
C4 N3 C6 C7 -175.5(5) . .
N3 C6 C7 C12 -90.4(5) . .
N3 C6 C7 C8 92.1(5) . .
C12 C7 C8 C9 -4.3(6) . .
C6 C7 C8 C9 173.3(4) . .
C12 C7 C8 C13 175.5(4) . .
C6 C7 C8 C13 -7.0(6) . .
C7 C8 C9 C10 3.5(6) . .
C13 C8 C9 C10 -176.3(4) . .
C7 C8 C9 C16 -173.4(4) . .
C13 C8 C9 C16 6.9(6) . .
C8 C9 C10 C11 0.0(6) . .
C16 C9 C10 C11 176.8(4) . .
C8 C9 C10 C14 -179.2(4) . .
C16 C9 C10 C14 -2.4(6) . .
C9 C10 C11 C12 -2.7(7) . .
C14 C10 C11 C12 176.5(4) . .
C10 C11 C12 C7 1.9(7) . .
C10 C11 C12 C15 -178.0(4) . .
C8 C7 C12 C11 1.6(7) . .
C6 C7 C12 C11 -175.9(4) . .
C8 C7 C12 C15 -178.4(4) . .
C6 C7 C12 C15 4.1(7) . .
C10 C9 C16 N17 75.9(5) . .
C8 C9 C16 N17 -107.2(5) . .
C9 C16 N17 C18 27.9(7) . .
C9 C16 N17 C21 -155.1(5) . .
C21 N17 C18 N19 0.9(6) . .
C16 N17 C18 N19 178.3(4) . .
N17 C18 N19 C20 -0.5(6) . .
N17 C18 N19 Ag1 170.9(3) . 2_566
C18 N19 C20 C21 -0.1(6) . .
Ag1 N19 C20 C21 -171.7(4) 2_566 .
N19 C20 C21 N17 0.7(7) . .
C18 N17 C21 C20 -1.0(6) . .
C16 N17 C21 C20 -178.4(5) . .
