#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:45:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180154 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/50/7105002.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_7105002
loop_
_publ_author_name
'Carpanese, Cristina'
'Ferlay, Sylvie'
'Kyritsakas, Nathalie'
'Henry, Marc'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: design of 2-D networks by simultaneous use of
 charge-assisted hydrogen and coordination bonds.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6786
_journal_page_last               6788
_journal_paper_doi               10.1039/b908496g
_journal_year                    2009
_chemical_formula_moiety
'C28 H12 Ag N4 O8, 2(C10 H20 N4), As F6, 2(C H4 O)'
_chemical_formula_sum            'C50 H60 Ag As F6 N12 O10'
_chemical_formula_weight         1285.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.638(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.538(2)
_cell_length_b                   23.019(2)
_cell_length_c                   5.3934(5)
_cell_measurement_reflns_used    1592
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.61
_cell_volume                     2643.7(4)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.1070
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            10656
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  0.9473
_exptl_absorpt_correction_T_min  0.9273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.809
_refine_diff_density_min         -1.839
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1044P)²+4.3077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.2019
_reflns_number_gt                2084
_reflns_number_total             3089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908496g.txt
_cod_data_source_block           e1574b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7105002
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6888(3) 0.1908(3) 0.4309(11) 0.0460(17) Uani 1 1 d . . .
N1 N 0.6477(3) 0.1905(3) 0.2244(10) 0.0504(15) Uani 1 1 d . . .
H1 H 0.6373 0.2237 0.1483 0.060 Uiso 1 1 calc R . .
C2 C 0.6189(4) 0.1374(4) 0.1175(14) 0.066(2) Uani 1 1 d . . .
H2A H 0.6089 0.1413 -0.0670 0.080 Uiso 1 1 calc R . .
H2B H 0.5793 0.1301 0.1845 0.080 Uiso 1 1 calc R . .
C3 C 0.6637(4) 0.0866(4) 0.1825(17) 0.078(3) Uani 1 1 d . . .
H3A H 0.6423 0.0497 0.1278 0.094 Uiso 1 1 calc R . .
H3B H 0.7006 0.0909 0.0946 0.094 Uiso 1 1 calc R . .
C4 C 0.6848(4) 0.0855(4) 0.4644(17) 0.082(3) Uani 1 1 d . . .
H4A H 0.6495 0.0730 0.5500 0.098 Uiso 1 1 calc R . .
H4B H 0.7194 0.0572 0.5051 0.098 Uiso 1 1 calc R . .
N2 N 0.7060(3) 0.1428(3) 0.5527(11) 0.0594(17) Uani 1 1 d . . .
H2 H 0.7317 0.1454 0.6954 0.071 Uiso 1 1 calc R . .
C5 C 0.7169(3) 0.2466(3) 0.5275(11) 0.0470(17) Uani 1 1 d . . .
H5A H 0.7170 0.2485 0.7110 0.056 Uiso 1 1 calc R . .
H5B H 0.6908 0.2791 0.4495 0.056 Uiso 1 1 calc R . .
Ag1 Ag 0.0000 0.0000 0.0000 0.0278(3) Uani 1 4 d S . .
N3 N 0.05661(19) 0.0587(2) 0.3148(7) 0.0291(11) Uani 1 1 d . . .
C6 C 0.0548(3) 0.1161(3) 0.3182(10) 0.0389(15) Uani 1 1 d . . .
H6 H 0.0312 0.1355 0.1796 0.047 Uiso 1 1 calc R . .
C7 C 0.0854(3) 0.1494(3) 0.5117(11) 0.0422(15) Uani 1 1 d . . .
H7 H 0.0817 0.1905 0.5051 0.051 Uiso 1 1 calc R . .
C8 C 0.1209(3) 0.1234(3) 0.7135(10) 0.0387(15) Uani 1 1 d . . .
C9 C 0.1244(2) 0.0619(3) 0.7165(9) 0.0342(14) Uani 1 1 d . . .
C10 C 0.0901(2) 0.0315(2) 0.5141(8) 0.0269(12) Uani 1 1 d . . .
C11 C 0.1589(3) 0.0289(3) 0.9176(9) 0.0423(17) Uani 1 1 d . . .
H11 H 0.1823 0.0490 1.0547 0.051 Uiso 1 1 calc R . .
C12 C 0.1553(4) 0.1619(4) 0.9196(12) 0.056(2) Uani 1 1 d . . .
O1 O 0.2085(2) 0.1477(3) 1.0155(10) 0.0805(19) Uani 1 1 d . . .
O2 O 0.1257(3) 0.2064(2) 0.9674(9) 0.0631(15) Uani 1 1 d . . .
As1 As 0.5000 0.0000 0.5000 0.0993(9) Uani 1 4 d S . .
F1 F 0.5458(4) 0.0000 0.2762(16) 0.159(5) Uani 1 2 d S . .
F2 F 0.4370(5) 0.0000 0.3023(19) 0.233(9) Uani 1 2 d S . .
F3 F 0.5000 0.0716(8) 0.5000 0.233(9) Uani 1 2 d S . .
O3 O 0.9959(7) 0.2556(6) 0.151(3) 0.136(8) Uani 0.50 1 d P . .
C16 C 0.9762(11) 0.2925(12) 0.346(5) 0.141(13) Uani 0.50 1 d P . .
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'
Ag Ag -0.8971 1.1015 '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'
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'
As As 0.0499 2.0058 '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
_geom_angle_publ_flag
N2 C1 N1 121.7(7) . . ?
N2 C1 C5 119.0(6) . . ?
N1 C1 C5 119.3(6) . . ?
C1 N1 C2 122.3(6) . . ?
C1 N1 H1 118.9 . . ?
C2 N1 H1 118.9 . . ?
N1 C2 C3 109.7(6) . . ?
N1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 C2 109.2(8) . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
N2 C4 C3 110.1(7) . . ?
N2 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N2 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C1 N2 C4 123.4(6) . . ?
C1 N2 H2 118.3 . . ?
C4 N2 H2 118.3 . . ?
C1 C5 C5 111.6(7) . 7_656 ?
C1 C5 H5A 109.3 . . ?
C5 C5 H5A 109.3 7_656 . ?
C1 C5 H5B 109.3 . . ?
C5 C5 H5B 109.3 7_656 . ?
H5A C5 H5B 108.0 . . ?
N3 Ag1 N3 110.2(2) 5 6 ?
N3 Ag1 N3 69.8(2) 5 2 ?
N3 Ag1 N3 180.0(3) 6 2 ?
N3 Ag1 N3 180.0 5 . ?
N3 Ag1 N3 69.8(2) 6 . ?
N3 Ag1 N3 110.2(2) 2 . ?
C6 N3 C10 117.6(4) . . ?
C6 N3 Ag1 124.7(3) . . ?
C10 N3 Ag1 117.6(4) . . ?
N3 C6 C7 123.6(5) . . ?
N3 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C8 C7 C6 120.3(6) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 117.9(5) . . ?
C7 C8 C12 118.5(6) . . ?
C9 C8 C12 123.6(6) . . ?
C10 C9 C8 117.8(5) . . ?
C10 C9 C11 118.3(6) . . ?
C8 C9 C11 123.9(5) . . ?
N3 C10 C9 122.7(5) . . ?
N3 C10 C10 117.5(3) . 6 ?
C9 C10 C10 119.8(3) . 6 ?
C11 C11 C9 121.9(3) 6 . ?
C11 C11 H11 119.0 6 . ?
C9 C11 H11 119.0 . . ?
O1 C12 O2 127.1(6) . . ?
O1 C12 C8 118.1(8) . . ?
O2 C12 C8 114.7(7) . . ?
C16 O3 O3 142.0(11) . 2_755 ?
O3 C16 C16 118.2(16) . 2_756 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.309(8) . ?
C1 N1 1.314(8) . ?
C1 C5 1.481(10) . ?
N1 C2 1.451(10) . ?
N1 H1 0.8800 . ?
C2 C3 1.521(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.520(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.452(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N2 H2 0.8800 . ?
C5 C5 1.509(12) 7_656 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
Ag1 N3 2.360(4) 5 ?
Ag1 N3 2.360(4) 6 ?
Ag1 N3 2.360(4) 2 ?
Ag1 N3 2.360(4) . ?
N3 C6 1.324(7) . ?
N3 C10 1.353(6) . ?
C6 C7 1.379(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(9) . ?
C8 C12 1.525(8) . ?
C9 C10 1.409(7) . ?
C9 C11 1.436(8) . ?
C10 C10 1.451(11) 6 ?
C11 C11 1.332(13) 6 ?
C11 H11 0.9500 . ?
C12 O1 1.228(9) . ?
C12 O2 1.252(10) . ?
As1 F2 1.594(11) . ?
As1 F2 1.595(11) 5_656 ?
As1 F3 1.648(18) . ?
As1 F3 1.648(18) 5_656 ?
As1 F1 1.670(7) 5_656 ?
As1 F1 1.670(7) . ?
O3 C16 1.46(3) . ?
