Two-Dimensional Frameworks Based on Ag(I)-N Bond Formation: Single Crystal to Single Molecular Sheet Transformation.
Lamming, Glenn; El-Zubir, Osama; Kolokotroni, James; McGurk, Christopher; Waddell, Paul G.; Probert, Michael R.; Houlton, Andrew; Inorganic chemistry 55 (2016) 9644–9652; doi:10.1021/acs.inorgchem.6b01365

data_4348566
_publ_section_title
;
 Two-Dimensional Frameworks Based on Ag(I)-N Bond Formation: Single
 Crystal to Single Molecular Sheet Transformation.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9644
_journal_page_last               9652
_journal_paper_doi               10.1021/acs.inorgchem.6b01365
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C20 H23 Ag N5, C F3 O3 S'
_chemical_formula_sum            'C21 H23 Ag F3 N5 O3 S'
_chemical_formula_weight         590.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-07-29
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                94.846(3)
_cell_angle_beta                 101.249(3)
_cell_angle_gamma                102.148(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3925(3)
_cell_length_b                   9.9084(3)
_cell_length_c                   13.2719(4)
_cell_measurement_reflns_used    11651
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      66.7530
_cell_measurement_theta_min      3.3960
_cell_volume                     1174.10(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega   -1.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7155 -125.0000   30.0000 78

  2 omega  -27.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7155  -38.0000   90.0000 94

  3 omega   17.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7155   38.0000  -90.0000 97

  4 omega   49.00   75.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   19.6069 26

  5 omega   83.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  -57.2723 26

  6 omega   10.00   37.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000 -160.6444 27

  7 omega    9.00   50.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  -57.2723 41

  8 omega   91.00  117.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000  137.9671 26

  9 omega   21.00   47.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -60.0000 26

 10 omega   19.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -90.0000 38

 11 omega   61.00   95.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -180.0000 34

 12 omega   39.00   65.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   90.0000 26

 13 omega   70.00  102.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -90.0000 32

 14 omega  113.00  146.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -90.0000 33

 15 omega   78.00  168.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000    0.0000 90

 16 omega   24.00   72.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   30.0000 48

 17 omega   48.00   74.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000 -150.0000 26

 18 omega   31.00   72.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -180.0000 41

 19 omega   52.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000 -160.6444 76

 20 omega   84.00  110.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   19.6069 26

 21 omega   83.00  125.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -60.0000 42

 22 omega   21.00   47.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -180.0000 26

 23 omega   90.00  132.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000   61.3337 42

 24 omega   20.00   68.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000 -180.0000 48

 25 omega   18.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   30.0000 26

 26 omega   52.00   79.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000   90.0000 27

 27 omega   32.00   76.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   60.0000 44

 28 omega  112.00  177.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   60.0000 65

 29 omega   45.00   82.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000  -30.0000 37

 30 omega   16.00   65.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000  120.0000 49

 31 omega    8.00   54.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000   61.3337 46

 32 omega  -99.00  -18.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7155  125.0000  150.0000 81

 33 omega    8.00  120.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7155   77.0000 -180.0000 112

 34 omega    8.00  120.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7155   77.0000  120.0000 112

 35 omega   12.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7155   57.0000   30.0000 104

 36 omega    8.00  120.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7155   77.0000  -90.0000 112

 37 omega   66.00  168.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -120.0000 102

 38 omega   63.00  168.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  150.0000 105

 39 omega   63.00  153.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -60.0000 90

 40 omega   66.00  168.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   90.0000 102
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1554648000
_diffrn_orient_matrix_UB_12      0.0525181000
_diffrn_orient_matrix_UB_13      0.0723254000
_diffrn_orient_matrix_UB_21      0.0531937000
_diffrn_orient_matrix_UB_22      -0.1205446000
_diffrn_orient_matrix_UB_23      -0.0505774000
_diffrn_orient_matrix_UB_31      0.0506153000
_diffrn_orient_matrix_UB_32      0.0919044000
_diffrn_orient_matrix_UB_33      -0.0803867000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16680
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.911
_diffrn_reflns_theta_min         3.425
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.235
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description
;
;
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.2264
_exptl_crystal_size_mid          0.1241
_exptl_crystal_size_min          0.0808
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4148
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.7826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3871
_reflns_number_total             4148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01365_si_001.cif
_cod_data_source_block           2
_cod_original_cell_volume        1174.09(7)
_cod_database_code               4348566
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C21 H23 N5 O3 F3 S1 Ag1'
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1B-C22B \\sim S1A-C22A
 with sigma of 0.02
 S1B-O2B \\sim S1A-O2A
 with sigma of 0.02
 S1A-O3A \\sim S1B-O3B
 with sigma of 0.02
 S1A-O1A \\sim S1B-O1B
 with sigma of 0.02
 F1B-C22B \\sim F1A-C22A
 with sigma of 0.02
 F2A-C22A \\sim F2B-C22B
 with sigma of 0.02
 F3B-C22B \\sim F3A-C22A
 with sigma of 0.02
 O1B-O2B \\sim O1B-O3B \\sim O2B-O3B
 with sigma of 0.02
 O1A-O2A \\sim O1A-O3A \\sim O2A-O3A
 with sigma of 0.02
 F1B-F2B \\sim F1B-F3B \\sim F2B-F3B
 with sigma of 0.02
 F1A-F2A \\sim F1A-F3A \\sim F2A-F3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2B) = Uanis(O2A)
Uanis(S1B) = Uanis(S1A)
Uanis(O3B) = Uanis(O3A)
Uanis(O1B) = Uanis(O1A)
Uanis(F1B) = Uanis(F1A)
Uanis(C22B) = Uanis(C22A)
Uanis(F3B) = Uanis(F3A)
Uanis(F2B) = Uanis(F2A)
4. Rigid body (RIGU) restrains
 S1B, F1B, F2B, F3B, O1B, O2B, O3B, C22B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: S1B(0.39446) F1B(0.39446) F2B(0.39446) F3B(0.39446) O1B(0.39446)
 O2B(0.39446) O3B(0.39446) C22B(0.39446) S1A(0.60554) F1A(0.60554) F2A(0.60554)
 F3A(0.60554) O1A(0.60554) O2A(0.60554) O3A(0.60554) C22A(0.60554)
6.a Ternary CH refined with riding coordinates:
 C8(H8), C17(H17)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C18(H18A,H18B), C19(H19A,H19B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16)
6.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_shelx_res_checksum              21726
_shelx_hkl_checksum              23982
_olex2_submission_special_instructions 'No special instructions were received'