#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:28:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179665 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/18/4511865.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_4511865
loop_
_publ_author_name
'Miyake, Ryosuke'
'Nakagawa, Yuki'
'Hase, Mariko'
_publ_section_title
;
 Selective Thermal Elongation of Metal--Metal Distances in the
 Two-Dimensional Assembly of Ag(I) Ions Templated by Assembled Peptide
 Ligands
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4882
_journal_paper_doi               10.1021/cg5009347
_journal_volume                  14
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_sum            'C7 H11 Ag2 N3 O5'
_chemical_formula_weight         432.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 102.953(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8367(9)
_cell_length_b                   19.970(4)
_cell_length_c                   5.5587(10)
_cell_measurement_temperature    323
_cell_volume                     523.25(17)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS)'
_computing_data_collection       'Bruker SMART APEXII ULTRA'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS)'
_computing_molecular_graphics    'XSHELL V6.3.1 (Bruker AXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      323
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3467
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         2.04
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Tourbo X-ray Source'
_exptl_absorpt_coefficient_mu    3.757
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.387
_refine_diff_density_min         -1.677
_refine_ls_abs_structure_details
;
Flack x determined using 876 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2254
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0374
_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/[σ²(Fo²)+(0.0282P)²+2.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                1997
_reflns_number_total             2254
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5009347_si_001.cif
_cod_data_source_block           p21_323K
_cod_depositor_comments
'Adding full bibliography for 4511859--4511871.cif.'
_cod_database_code               4511865
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_posn
_atom_site_occupancy
Ag Ag1 0.20883(16) 0.85721(3) 0.43981(14) 0.0404(2) Uani d . . 1
Ag Ag2 -0.42861(16) 0.86760(4) -0.00741(14) 0.0406(2) Uani d . . 1
C C1 -0.0231(19) 0.7565(5) 0.0343(16) 0.0253(18) Uani d . . 1
C C2 0.139(2) 0.6957(5) 0.1486(18) 0.029(2) Uani d . . 1
H H2A 0.3041 0.6899 0.0788 0.035 Uiso calc U R 1
H H2B 0.0199 0.6564 0.1068 0.035 Uiso calc U R 1
C C3 0.2352(16) 0.7005(5) 0.4281(16) 0.0193(17) Uani d . . 1
H H3 0.068 0.7042 0.4993 0.023 Uiso calc U R 1
C C4 0.3983(17) 0.6371(4) 0.5261(15) 0.0220(16) Uani d . . 1
C C5 0.3821(17) 0.5248(4) 0.6920(16) 0.0211(17) Uani d . . 1
H H5 0.5567 0.52 0.632 0.025 Uiso calc U R 1
C C6 0.465(2) 0.5263(5) 0.9716(18) 0.028(2) Uani d . . 1
H H6A 0.5777 0.566 1.0249 0.034 Uiso calc U R 1
H H6B 0.2948 0.529 1.0363 0.034 Uiso calc U R 1
C C7 0.1884(19) 0.4653(5) 0.5918(18) 0.0257(19) Uani d . . 1
N N1 0.4137(16) 0.7599(4) 0.4963(15) 0.0252(16) Uani d . . 1
H H1A 0.5613 0.759 0.4036 0.03 Uiso calc U R 1
H H1B 0.5062 0.7562 0.6696 0.03 Uiso calc U R 1
N N2 0.2484(14) 0.5876(4) 0.5935(15) 0.0256(16) Uani d . . 1
H H2 0.0689 0.5927 0.5789 0.031 Uiso calc U R 1
N N3 0.6281(18) 0.4664(4) 1.0719(15) 0.0301(18) Uani d . . 1
H H3A 0.6893 0.4723 1.2491 0.036 Uiso calc U R 1
H H3B 0.7978 0.4654 1.0064 0.036 Uiso calc U R 1
O O1 0.060(2) 0.7896(5) -0.1239(15) 0.059(3) Uani d . . 1
O O2 -0.2402(16) 0.7722(5) 0.1123(17) 0.049(2) Uani d . . 1
O O3 0.6567(13) 0.6319(4) 0.5356(18) 0.048(2) Uani d . . 1
O O4 0.256(2) 0.4287(6) 0.4376(18) 0.070(3) Uani d . . 1
O O5 -0.0264(15) 0.4568(4) 0.6737(16) 0.044(2) Uani d . . 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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Ag1 O5 . 2_556 170.6(3)
N1 Ag1 Ag2 . 1_656 77.5(2)
O5 Ag1 Ag2 2_556 1_656 108.4(2)
N1 Ag1 Ag2 . 1_655 82.3(2)
O5 Ag1 Ag2 2_556 1_655 88.5(2)
Ag2 Ag1 Ag2 1_656 1_655 116.40(3)
O2 Ag2 N3 . 2_556 171.3(3)
O2 Ag2 Ag1 . 1_454 110.1(3)
N3 Ag2 Ag1 2_556 1_454 76.9(2)
O2 Ag2 Ag1 . 1_455 88.4(2)
N3 Ag2 Ag1 2_556 1_455 83.8(2)
Ag1 Ag2 Ag1 1_454 1_455 116.41(3)
O1 C1 O2 . . 122.6(10)
O1 C1 C2 . . 120.6(9)
O2 C1 C2 . . 116.7(9)
C1 C2 C3 . . 113.0(8)
C1 C2 H2A . . 109.0
C3 C2 H2A . . 109.0
C1 C2 H2B . . 109.0
C3 C2 H2B . . 109.0
H2A C2 H2B . . 107.8
N1 C3 C2 . . 110.0(7)
N1 C3 C4 . . 110.6(7)
C2 C3 C4 . . 109.1(7)
N1 C3 H3 . . 109.0
C2 C3 H3 . . 109.0
C4 C3 H3 . . 109.0
O3 C4 N2 . . 122.2(8)
O3 C4 C3 . . 121.2(7)
N2 C4 C3 . . 116.5(7)
N2 C5 C6 . . 111.1(7)
N2 C5 C7 . . 110.2(7)
C6 C5 C7 . . 112.7(8)
N2 C5 H5 . . 107.5
C6 C5 H5 . . 107.5
C7 C5 H5 . . 107.5
N3 C6 C5 . . 111.6(8)
N3 C6 H6A . . 109.3
C5 C6 H6A . . 109.3
N3 C6 H6B . . 109.3
C5 C6 H6B . . 109.3
H6A C6 H6B . . 108.0
O4 C7 O5 . . 123.7(10)
O4 C7 C5 . . 118.5(9)
O5 C7 C5 . . 117.8(9)
C3 N1 Ag1 . . 117.6(5)
C3 N1 H1A . . 107.9
Ag1 N1 H1A . . 107.9
C3 N1 H1B . . 107.9
Ag1 N1 H1B . . 107.9
H1A N1 H1B . . 107.2
C4 N2 C5 . . 121.4(7)
C4 N2 H2 . . 119.3
C5 N2 H2 . . 119.3
C6 N3 Ag2 . 2_546 119.4(6)
C6 N3 H3A . . 107.5
Ag2 N3 H3A 2_546 . 107.5
C6 N3 H3B . . 107.5
Ag2 N3 H3B 2_546 . 107.5
H3A N3 H3B . . 107.0
C1 O2 Ag2 . . 116.2(7)
C7 O5 Ag1 . 2_546 109.4(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag1 N1 . 2.171(8)
Ag1 O5 2_556 2.210(8)
Ag1 Ag2 1_656 3.1850(11)
Ag1 Ag2 1_655 3.3545(12)
Ag2 O2 . 2.152(8)
Ag2 N3 2_556 2.190(9)
Ag2 Ag1 1_454 3.1850(11)
Ag2 Ag1 1_455 3.3545(12)
C1 O1 . 1.237(12)
C1 O2 . 1.262(12)
C1 C2 . 1.506(14)
C2 C3 . 1.522(13)
C2 H2A . 0.97
C2 H2B . 0.97
C3 N1 . 1.467(11)
C3 C4 . 1.527(12)
C3 H3 . 0.98
C4 O3 . 1.243(10)
C4 N2 . 1.328(11)
C5 N2 . 1.460(10)
C5 C6 . 1.516(13)
C5 C7 . 1.539(12)
C5 H5 . 0.98
C6 N3 . 1.474(13)
C6 H6A . 0.97
C6 H6B . 0.97
C7 O4 . 1.225(12)
C7 O5 . 1.236(11)
N1 H1A . 0.97
N1 H1B . 0.97
N2 H2 . 0.86
N3 Ag2 2_546 2.190(9)
N3 H3A . 0.97
N3 H3B . 0.97
O5 Ag1 2_546 2.210(8)
