#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:28:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179665 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/18/4511866.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_4511866
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                 103.005(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8314(8)
_cell_length_b                   19.955(3)
_cell_length_c                   5.5470(10)
_cell_measurement_temperature    293
_cell_volume                     521.07(15)
_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      293
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0178
_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            3559
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_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    3.773
_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    2.759
_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         2.013
_refine_diff_density_min         -1.588
_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   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2256
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0333
_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)+(0.0248P)²+1.6019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                2025
_reflns_number_total             2256
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5009347_si_001.cif
_cod_data_source_block           p21_293K_again
_cod_depositor_comments
'Adding full bibliography for 4511859--4511871.cif.'
_cod_original_cell_volume        521.07(16)
_cod_database_code               4511866
#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 0.20977(13) 0.85734(3) 0.43742(12) 0.03661(18) Uani d . . 1
Ag Ag2 -0.43052(14) 0.86745(3) -0.00758(12) 0.03688(18) Uani d . . 1
C C1 -0.0239(17) 0.7562(4) 0.0337(14) 0.0241(16) Uani d . . 1
C C2 0.1411(19) 0.6952(4) 0.1469(16) 0.0272(17) Uani d . . 1
H H2A 0.3062 0.6898 0.0765 0.033 Uiso calc U R 1
H H2B 0.0229 0.6558 0.1053 0.033 Uiso calc U R 1
C C3 0.2376(15) 0.7006(4) 0.4275(14) 0.0181(15) Uani d . . 1
H H3 0.07 0.7047 0.4984 0.022 Uiso calc U R 1
C C4 0.3991(15) 0.6368(4) 0.5270(14) 0.0210(14) Uani d . . 1
C C5 0.3833(16) 0.5246(4) 0.6915(14) 0.0203(15) Uani d . . 1
H H5 0.558 0.5199 0.631 0.024 Uiso calc U R 1
C C6 0.4662(19) 0.5257(4) 0.9726(16) 0.0265(17) Uani d . . 1
H H6A 0.5787 0.5654 1.0269 0.032 Uiso calc U R 1
H H6B 0.2958 0.5281 1.0372 0.032 Uiso calc U R 1
C C7 0.1899(16) 0.4654(4) 0.5909(15) 0.0233(16) Uani d . . 1
N N1 0.4160(14) 0.7598(3) 0.4941(13) 0.0241(14) Uani d . . 1
H H1A 0.5628 0.7588 0.4002 0.029 Uiso calc U R 1
H H1B 0.51 0.7562 0.6676 0.029 Uiso calc U R 1
N N2 0.2484(13) 0.5876(3) 0.5949(13) 0.0234(14) Uani d . . 1
H H2 0.0689 0.5928 0.5819 0.028 Uiso calc U R 1
N N3 0.6299(16) 0.4659(4) 1.0728(13) 0.0288(16) Uani d . . 1
H H3A 0.6914 0.4718 1.2504 0.035 Uiso calc U R 1
H H3B 0.7997 0.465 1.0071 0.035 Uiso calc U R 1
O O1 0.0585(16) 0.7893(4) -0.1266(13) 0.052(2) Uani d . . 1
O O2 -0.2402(14) 0.7716(4) 0.1118(14) 0.0434(18) Uani d . . 1
O O3 0.6572(12) 0.6321(3) 0.5357(15) 0.0430(18) Uani d . . 1
O O4 0.2603(18) 0.4288(4) 0.4363(16) 0.063(3) Uani d . . 1
O O5 -0.0243(13) 0.4566(4) 0.6757(13) 0.0391(16) 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_556 170.8(3)
N1 Ag1 Ag2 . 1_656 77.54(18)
O5 Ag1 Ag2 2_556 1_656 108.5(2)
N1 Ag1 Ag2 . 1_655 82.12(19)
O5 Ag1 Ag2 2_556 1_655 88.92(17)
Ag2 Ag1 Ag2 1_656 1_655 116.79(3)
O2 Ag2 N3 . 2_556 171.6(3)
O2 Ag2 Ag1 . 1_454 110.0(2)
N3 Ag2 Ag1 2_556 1_454 76.82(19)
O2 Ag2 Ag1 . 1_455 88.64(17)
N3 Ag2 Ag1 2_556 1_455 83.8(2)
Ag1 Ag2 Ag1 1_454 1_455 116.79(3)
O1 C1 O2 . . 122.8(9)
O1 C1 C2 . . 120.1(8)
O2 C1 C2 . . 117.1(8)
C1 C2 C3 . . 112.3(7)
C1 C2 H2A . . 109.1
C3 C2 H2A . . 109.1
C1 C2 H2B . . 109.1
C3 C2 H2B . . 109.1
H2A C2 H2B . . 107.9
N1 C3 C2 . . 110.0(6)
N1 C3 C4 . . 111.0(6)
C2 C3 C4 . . 108.9(6)
N1 C3 H3 . . 109.0
C2 C3 H3 . . 109.0
C4 C3 H3 . . 109.0
O3 C4 N2 . . 123.0(7)
O3 C4 C3 . . 120.2(7)
N2 C4 C3 . . 116.8(6)
N2 C5 C6 . . 110.9(6)
N2 C5 C7 . . 110.1(6)
C6 C5 C7 . . 112.5(7)
N2 C5 H5 . . 107.7
C6 C5 H5 . . 107.7
C7 C5 H5 . . 107.7
N3 C6 C5 . . 111.8(7)
N3 C6 H6A . . 109.3
C5 C6 H6A . . 109.3
N3 C6 H6B . . 109.3
C5 C6 H6B . . 109.3
H6A C6 H6B . . 107.9
O4 C7 O5 . . 124.3(9)
O4 C7 C5 . . 118.1(8)
O5 C7 C5 . . 117.6(7)
C3 N1 Ag1 . . 117.5(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 . . 120.8(6)
C4 N2 H2 . . 119.6
C5 N2 H2 . . 119.6
C6 N3 Ag2 . 2_546 119.2(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(6)
C7 O5 Ag1 . 2_546 109.8(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag1 N1 . 2.176(7)
Ag1 O5 2_556 2.207(7)
Ag1 Ag2 1_656 3.1829(10)
Ag1 Ag2 1_655 3.3294(10)
Ag2 O2 . 2.160(7)
Ag2 N3 2_556 2.182(8)
Ag2 Ag1 1_454 3.1829(10)
Ag2 Ag1 1_455 3.3294(10)
C1 O1 . 1.243(11)
C1 O2 . 1.256(10)
C1 C2 . 1.511(12)
C2 C3 . 1.525(11)
C2 H2A . 0.97
C2 H2B . 0.97
C3 N1 . 1.461(10)
C3 C4 . 1.530(10)
C3 H3 . 0.98
C4 O3 . 1.241(9)
C4 N2 . 1.326(10)
C5 N2 . 1.461(9)
C5 C6 . 1.520(11)
C5 C7 . 1.530(11)
C5 H5 . 0.98
C6 N3 . 1.470(11)
C6 H6A . 0.97
C6 H6B . 0.97
C7 O4 . 1.232(10)
C7 O5 . 1.242(10)
N1 H1A . 0.97
N1 H1B . 0.97
N2 H2 . 0.86
N3 Ag2 2_546 2.182(8)
N3 H3A . 0.97
N3 H3B . 0.97
O5 Ag1 2_546 2.207(7)
