#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:25:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179578 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/43/4504380.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_4504380
loop_
_publ_author_name
'Black, Cory A.'
'Hanton, Lyall R.'
_publ_section_title
;
 An Atypical Network:  Noninterpenetrating (10,3)-d Nets Using an
 Unsymmetrical Flexible Ligand and Ag(I) as Three-Connected Nodes
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1868
_journal_paper_doi               10.1021/cg070437j
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C11 H11 Ag N3 S, B F4'
_chemical_formula_sum            'C11 H11 Ag B F4 N3 S'
_chemical_formula_weight         411.97
_chemical_name_common            'compound 1 cbao'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.173(5)
_cell_length_b                   8.493(5)
_cell_length_c                   12.555(5)
_cell_measurement_reflns_used    6192
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      36.63
_cell_measurement_theta_min      3.25
_cell_volume                     1404.6(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10365
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.80
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_correction_T_min  0.5533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.780
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.211
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4433
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0709P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                3759
_reflns_number_total             4433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070437jsi20070513_054724.cif
_cod_data_source_block           cbao
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4504380
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.459670(19) 0.43799(4) 0.59724(3) 0.02370(9) Uani 1 1 d .
C1 C 0.2947(3) 0.1243(5) 0.6248(3) 0.0192(7) Uani 1 1 d .
H1 H 0.3434 0.0781 0.6683 0.023 Uiso 1 1 calc R
C2 C 0.1942(3) 0.0794(4) 0.6360(3) 0.0198(7) Uani 1 1 d .
H2 H 0.1773 0.0031 0.6860 0.024 Uiso 1 1 calc R
C3 C 0.1495(3) 0.2503(4) 0.5030(3) 0.0181(6) Uani 1 1 d .
H3 H 0.1007 0.2956 0.4591 0.022 Uiso 1 1 calc R
C4 C 0.2508(3) 0.2943(4) 0.4915(3) 0.0157(6) Uani 1 1 d .
C5 C 0.2841(3) 0.4078(5) 0.4073(3) 0.0210(7) Uani 1 1 d .
H5A H 0.2248 0.4471 0.3701 0.025 Uiso 1 1 calc R
H5B H 0.3262 0.3527 0.3560 0.025 Uiso 1 1 calc R
C6 C 0.2546(3) 0.6859(5) 0.5275(3) 0.0204(7) Uani 1 1 d .
H6A H 0.2117 0.6160 0.5688 0.024 Uiso 1 1 calc R
H6B H 0.2840 0.7633 0.5752 0.024 Uiso 1 1 calc R
C7 C 0.1931(3) 0.7665(4) 0.4425(3) 0.0203(7) Uani 1 1 d .
C8 C 0.0995(3) 0.7087(5) 0.4110(3) 0.0205(7) Uani 1 1 d .
H8 H 0.0696 0.6252 0.4473 0.025 Uiso 1 1 calc R
C9 C 0.0507(3) 0.7776(5) 0.3239(4) 0.0215(8) Uani 1 1 d .
H9 H -0.0112 0.7364 0.3018 0.026 Uiso 1 1 calc R
C10 C 0.1772(4) 0.9611(5) 0.3041(4) 0.0232(8) Uani 1 1 d .
H10 H 0.2025 1.0499 0.2697 0.028 Uiso 1 1 calc R
C11 C 0.2323(3) 0.8970(5) 0.3875(3) 0.0226(7) Uani 1 1 d .
H11 H 0.2946 0.9400 0.4069 0.027 Uiso 1 1 calc R
N1 N 0.3238(2) 0.2320(4) 0.5536(3) 0.0177(6) Uani 1 1 d .
N2 N 0.1209(2) 0.1437(4) 0.5761(2) 0.0184(6) Uani 1 1 d .
N3 N 0.0892(3) 0.9003(5) 0.2711(3) 0.0228(7) Uani 1 1 d .
S1 S 0.35514(8) 0.57357(11) 0.46111(9) 0.02003(19) Uani 1 1 d .
F14 F 0.5392(2) 0.9813(4) 0.6635(3) 0.0373(8) Uani 1 1 d .
F12 F 0.4135(2) 0.8239(4) 0.7284(3) 0.0366(7) Uani 1 1 d .
F11 F 0.5714(3) 0.7235(4) 0.6960(3) 0.0359(7) Uani 1 1 d .
F13 F 0.5446(2) 0.8901(5) 0.8349(3) 0.0412(8) Uani 1 1 d .
B1 B 0.5175(4) 0.8550(6) 0.7296(4) 0.0216(8) Uani 1 1 d .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Ag1 N3 109.49(13) 4 3_545
N2 Ag1 S1 125.90(8) 4 .
N3 Ag1 S1 124.33(11) 3_545 .
N2 Ag1 N1 115.07(12) 4 .
N3 Ag1 N1 84.97(12) 3_545 .
S1 Ag1 N1 77.39(8) . .
N1 C1 C2 122.1(3) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
N2 C2 C1 121.3(4) . .
N2 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
N2 C3 C4 121.3(3) . .
N2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
N1 C4 C3 121.2(3) . .
N1 C4 C5 116.9(3) . .
C3 C4 C5 121.8(3) . .
C4 C5 S1 112.8(3) . .
C4 C5 H5A 109.0 . .
S1 C5 H5A 109.0 . .
C4 C5 H5B 109.0 . .
S1 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
C7 C6 S1 107.7(3) . .
C7 C6 H6A 110.2 . .
S1 C6 H6A 110.2 . .
C7 C6 H6B 110.2 . .
S1 C6 H6B 110.2 . .
H6A C6 H6B 108.5 . .
C8 C7 C11 117.8(4) . .
C8 C7 C6 121.3(4) . .
C11 C7 C6 120.7(4) . .
C7 C8 C9 119.0(4) . .
C7 C8 H8 120.5 . .
C9 C8 H8 120.5 . .
N3 C9 C8 122.7(4) . .
N3 C9 H9 118.7 . .
C8 C9 H9 118.7 . .
N3 C10 C11 122.5(4) . .
N3 C10 H10 118.8 . .
C11 C10 H10 118.8 . .
C10 C11 C7 119.3(4) . .
C10 C11 H11 120.4 . .
C7 C11 H11 120.4 . .
C1 N1 C4 116.8(3) . .
C1 N1 Ag1 121.7(3) . .
C4 N1 Ag1 110.8(2) . .
C2 N2 C3 117.1(3) . .
C2 N2 Ag1 119.2(3) . 4_455
C3 N2 Ag1 123.6(3) . 4_455
C10 N3 C9 118.6(4) . .
C10 N3 Ag1 118.9(3) . 3_554
C9 N3 Ag1 118.3(3) . 3_554
C5 S1 C6 101.5(2) . .
C5 S1 Ag1 100.48(14) . .
C6 S1 Ag1 109.26(13) . .
F14 B1 F11 109.5(4) . .
F14 B1 F12 110.0(4) . .
F11 B1 F12 110.3(4) . .
F14 B1 F13 110.3(4) . .
F11 B1 F13 109.2(4) . .
F12 B1 F13 107.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.250(3) 4
Ag1 N3 2.298(4) 3_545
Ag1 S1 2.4786(13) .
Ag1 N1 2.562(3) .
C1 N1 1.336(5) .
C1 C2 1.384(6) .
C1 H1 0.9300 .
C2 N2 1.340(5) .
C2 H2 0.9300 .
C3 N2 1.343(5) .
C3 C4 1.393(6) .
C3 H3 0.9300 .
C4 N1 1.347(5) .
C4 C5 1.496(6) .
C5 S1 1.821(5) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.504(6) .
C6 S1 1.833(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.385(6) .
C7 C11 1.404(6) .
C8 C9 1.398(6) .
C8 H8 0.9300 .
C9 N3 1.335(6) .
C9 H9 0.9300 .
C10 N3 1.334(6) .
C10 C11 1.386(6) .
C10 H10 0.9300 .
C11 H11 0.9300 .
N2 Ag1 2.250(3) 4_455
N3 Ag1 2.298(4) 3_554
F14 B1 1.386(6) .
F12 B1 1.394(6) .
F11 B1 1.390(6) .
F13 B1 1.402(6) .
