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_4348565
_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         'C16 H17 Ag N2 O3 S'
_chemical_formula_sum            'C16 H17 Ag N2 O3 S'
_chemical_formula_weight         425.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-27
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Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
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_cell_measurement_reflns_used    3681
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66.5340
_cell_measurement_theta_min      3.8360
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
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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)'
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_diffrn_ambient_environment      N~2~
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 omega    0.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905 -125.0000  120.0000 96

  2 omega  -29.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905  -38.0000 -180.0000 85

  3 omega   17.00   51.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000    0.0000 34

  4 omega   79.00  122.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  120.0000 43

  5 omega   19.00   46.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -150.0000 27

  6 omega   69.00   96.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000  -30.0000 27

  7 omega   23.00   64.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  120.0000 41

  8 omega  149.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000 -150.0000 28

  9 omega  112.00  139.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000  -30.0000 27

 10 omega   39.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -30.0000 38

 11 omega   18.00   48.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000 -180.0000 30

 12 omega   88.00  115.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000 -180.0000 27

 13 omega    9.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000  -30.0000 60

 14 omega   34.00  126.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000 -150.0000 92

 15 omega   22.00   60.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   30.0000 38

 16 omega   17.00   54.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -60.0000 37

 17 omega   12.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   57.0000 -150.0000 104

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

 19 omega    8.00  120.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   77.0000  -60.0000 112

 20 omega   63.00  115.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -30.0000 52

 21 omega   19.00   96.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000  150.0000 77

 22 omega   63.00  171.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000   60.0000 108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0690700000
_diffrn_orient_matrix_UB_12      0.1004417000
_diffrn_orient_matrix_UB_13      -0.0666325000
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_diffrn_orient_matrix_UB_23      0.0410107000
_diffrn_orient_matrix_UB_31      0.0215840000
_diffrn_orient_matrix_UB_32      0.1290386000
_diffrn_orient_matrix_UB_33      0.0635846000
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_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12050
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.945
_diffrn_reflns_theta_min         3.862
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.356
_exptl_absorpt_correction_T_max  0.685
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_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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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    1.748
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
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_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+0.5077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2263
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           1
_cod_original_cell_volume        1616.02(10)
_cod_database_code               4348565
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C16 H17 N2 O3 S1 Ag1'
_reflns_odcompleteness_completeness 99.12
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C15(H15), C16(H16)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_shelx_res_checksum              66751
_shelx_hkl_checksum              46959
_olex2_submission_special_instructions 'No special instructions were received'