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_4348567
_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         'C18 H20 Ag F2 N4 O2 P, H2 O'
_chemical_formula_sum            'C18 H22 Ag F2 N4 O3 P'
_chemical_formula_weight         519.23
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-06-09
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                106.187(4)
_cell_angle_beta                 101.424(3)
_cell_angle_gamma                102.635(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1169(3)
_cell_length_b                   11.0480(5)
_cell_length_c                   12.3782(5)
_cell_measurement_reflns_used    6441
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66.6530
_cell_measurement_theta_min      3.8440
_cell_volume                     999.67(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega  -26.00   68.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905  -57.0000   60.0000 94

  2 omega   19.00  115.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   57.0000 -150.0000 96

  3 omega    4.00   81.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905 -125.0000  -30.0000 77

  4 omega   35.00  128.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000   70.4149 93

  5 omega   89.00  115.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -86.0000  142.2347 26

  6 omega   23.00   50.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  -30.0000 27

  7 omega   13.00   55.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -86.0000  142.2347 42

  8 omega   20.00  154.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000 -150.0000 134

  9 omega   20.00   82.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000 -150.0000 62

 10 omega   34.00  110.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000  150.0000 76

 11 omega   22.00   48.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  120.0000 26

 12 omega  118.00  163.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000    0.0000 45

 13 omega   29.00   65.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -30.0000 36

 14 omega   26.00   71.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -150.0000 45

 15 omega   49.00   82.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000  150.0000 33

 16 omega   24.00   62.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  120.0000 38

 17 omega   84.00  109.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000  150.0000 25

 18 omega  138.00  167.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000  150.0000 29

 19 omega   62.00   88.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  -30.0000 26

 20 omega   34.00   77.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000  -60.0000 43

 21 omega   69.00  128.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000 -129.4046 59

 22 omega  115.00  141.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000  150.0000 26

 23 omega   42.00   85.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000   60.0000 43

 24 omega   61.00   90.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000    0.0000 29

 25 omega   88.00  114.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  -49.8974 26

 26 omega   35.00   68.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  -49.8974 33

 27 omega  -34.00   68.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905  -38.0000  150.0000 102

 28 omega   12.00  116.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   57.0000  120.0000 104

 29 omega   12.00  116.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   57.0000   30.0000 104

 30 omega   12.00  116.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   57.0000  -60.0000 104

 31 omega   63.00  171.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000    0.0000 108

 32 omega   60.00  172.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -180.0000 112

 33 omega   63.00  171.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000  -90.0000 108

 34 omega   60.00  172.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  120.0000 112

 35 omega   63.00  168.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000   60.0000 105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0587425000
_diffrn_orient_matrix_UB_12      -0.1226428000
_diffrn_orient_matrix_UB_13      0.0348161000
_diffrn_orient_matrix_UB_21      0.0312193000
_diffrn_orient_matrix_UB_22      0.0892286000
_diffrn_orient_matrix_UB_23      0.1269071000
_diffrn_orient_matrix_UB_31      -0.1911486000
_diffrn_orient_matrix_UB_32      0.0054973000
_diffrn_orient_matrix_UB_33      -0.0294408000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14167
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.934
_diffrn_reflns_theta_min         3.869
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.266
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+0.1101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3166
_reflns_number_total             3527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01365_si_001.cif
_cod_data_source_block           3
_cod_original_cell_volume        999.68(7)
_cod_database_code               4348567
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C18 H22 N4 S1 O5 Ag1'
_reflns_odcompleteness_completeness 98.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2. Restrained distances
 O3-H3B = O3-H3A
 0.9 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C8(H8), C17(H17)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C18(H18A,H18B), C19(H19A,H19B)
3.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)
;
_shelx_res_checksum              42936
_shelx_hkl_checksum              13616
_olex2_submission_special_instructions 'No special instructions were received'