#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:25:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179578 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/43/4504395.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_4504395
loop_
_publ_author_name
'Akhbari, Kamran'
'Morsali, Ali'
_publ_section_title
;
 One-Dimensional Corrugated Tape AgICoordination Polymers Constructed of
 Ag−C Bonds
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2024
_journal_paper_doi               10.1021/cg0704652
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C22 H15 Ag2 F6 N O4'
_chemical_formula_sum            'C22 H15 Ag2 F6 N O4'
_chemical_formula_weight         687.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.208(5)
_cell_angle_beta                 102.393(5)
_cell_angle_gamma                101.113(5)
_cell_formula_units_Z            2
_cell_length_a                   10.077(3)
_cell_length_b                   11.465(3)
_cell_length_c                   11.957(3)
_cell_measurement_reflns_used    1956
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.48
_cell_volume                     1155.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL(Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6135
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.772
_exptl_absorpt_correction_T_max  0.8860
_exptl_absorpt_correction_T_min  0.7409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0392P)²+2.7419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                3292
_reflns_number_total             4047
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg0704652-file001.cif
_cod_data_source_block           100am
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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               4504395
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.15345(6) 0.16039(5) 0.94961(5) 0.05409(18) Uani 1 1 d .
Ag2 Ag 0.34412(6) -0.02702(6) 1.07192(6) 0.05617(19) Uani 1 1 d .
F1 F -0.1558(6) -0.3189(5) 0.6678(6) 0.117(2) Uani 1 1 d .
F2 F 0.0555(5) -0.2034(4) 0.7120(4) 0.0775(13) Uani 1 1 d .
F3 F 0.0001(6) -0.2438(5) 0.8550(5) 0.1013(18) Uani 1 1 d .
F4 F 0.3140(7) -0.4383(5) 0.6438(7) 0.134(2) Uani 1 1 d .
F5 F 0.4904(8) -0.3222(5) 0.6288(6) 0.120(2) Uani 1 1 d .
F6 F 0.5187(6) -0.3638(5) 0.7850(5) 0.1035(17) Uani 1 1 d .
O1 O -0.1638(5) -0.0826(4) 0.8925(4) 0.0506(11) Uani 1 1 d .
O2 O -0.2130(5) 0.1347(4) 0.8433(5) 0.0557(12) Uani 1 1 d .
O3 O 0.3490(5) -0.2146(4) 0.8823(5) 0.0614(13) Uani 1 1 d .
O4 O 0.3237(5) 0.0487(4) 0.9110(4) 0.0505(11) Uani 1 1 d .
N1 N 0.1867(7) 0.3740(6) 0.9949(6) 0.0675(17) Uani 1 1 d .
C1 C -0.0476(8) -0.2138(7) 0.7629(7) 0.0562(18) Uani 1 1 d .
C2 C -0.0969(7) -0.0881(6) 0.8140(6) 0.0436(15) Uani 1 1 d .
C3 C -0.0675(7) 0.0014(6) 0.7644(6) 0.0427(14) Uani 1 1 d .
H3 H -0.0010 -0.0067 0.7207 0.051 Uiso 1 1 calc R
C4 C -0.1339(7) 0.1053(6) 0.7768(6) 0.0417(14) Uani 1 1 d .
C5 C -0.1096(7) 0.1818(6) 0.7037(6) 0.0411(14) Uani 1 1 d .
C6 C -0.1983(8) 0.2580(6) 0.6936(7) 0.0539(17) Uani 1 1 d .
H6 H -0.2717 0.2575 0.7293 0.065 Uiso 1 1 calc R
C7 C -0.1797(9) 0.3343(7) 0.6319(7) 0.066(2) Uani 1 1 d .
H7 H -0.2408 0.3841 0.6252 0.079 Uiso 1 1 calc R
C8 C -0.0699(10) 0.3367(8) 0.5798(7) 0.072(2) Uani 1 1 d .
H8 H -0.0560 0.3887 0.5387 0.086 Uiso 1 1 calc R
C9 C 0.0189(9) 0.2614(8) 0.5894(7) 0.066(2) Uani 1 1 d .
H9 H 0.0928 0.2627 0.5544 0.080 Uiso 1 1 calc R
C10 C -0.0005(8) 0.1849(7) 0.6496(6) 0.0522(17) Uani 1 1 d .
H10 H 0.0599 0.1340 0.6546 0.063 Uiso 1 1 calc R
C11 C 0.4299(10) -0.3322(8) 0.7123(8) 0.070(2) Uani 1 1 d .
C12 C 0.3960(7) -0.2054(6) 0.7980(7) 0.0492(16) Uani 1 1 d .
C13 C 0.4170(7) -0.0993(6) 0.7662(6) 0.0460(15) Uani 1 1 d .
H13 H 0.4642 -0.1063 0.7058 0.055 Uiso 1 1 calc R
C14 C 0.3725(6) 0.0168(6) 0.8181(6) 0.0416(14) Uani 1 1 d .
C15 C 0.3893(6) 0.1088(6) 0.7593(6) 0.0423(14) Uani 1 1 d .
C16 C 0.4282(7) 0.2483(6) 0.8400(7) 0.0515(16) Uani 1 1 d .
H16 H 0.4425 0.2831 0.9291 0.062 Uiso 1 1 calc R
C17 C 0.4455(8) 0.3354(7) 0.7897(8) 0.063(2) Uani 1 1 d .
H17 H 0.4749 0.4288 0.8454 0.076 Uiso 1 1 calc R
C18 C 0.4199(8) 0.2857(8) 0.6573(9) 0.068(2) Uani 1 1 d .
H18 H 0.4302 0.3448 0.6231 0.082 Uiso 1 1 calc R
C19 C 0.3788(8) 0.1471(8) 0.5763(7) 0.066(2) Uani 1 1 d .
H19 H 0.3608 0.1126 0.4867 0.079 Uiso 1 1 calc R
C20 C 0.3641(8) 0.0593(7) 0.6265(7) 0.0573(18) Uani 1 1 d .
H20 H 0.3370 -0.0340 0.5708 0.069 Uiso 1 1 calc R
C21 C 0.1713(10) 0.5638(7) 0.9353(8) 0.076(2) Uani 1 1 d .
H21A H 0.2606 0.5995 0.9268 0.114 Uiso 1 1 calc R
H21B H 0.1527 0.6355 1.0028 0.114 Uiso 1 1 calc R
H21C H 0.0952 0.5265 0.8536 0.114 Uiso 1 1 calc R
C22 C 0.1795(7) 0.4568(7) 0.9699(7) 0.0527(17) 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'
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'
F F 0.0171 0.0103 '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
N1 Ag1 O4 124.5(2) . .
N1 Ag1 O1 124.9(2) . 2_557
O4 Ag1 O1 80.36(14) . 2_557
N1 Ag1 C3 112.6(2) . .
O4 Ag1 C3 103.87(18) . .
O1 Ag1 C3 105.26(18) 2_557 .
O2 Ag2 O3 102.18(16) 2_557 .
O2 Ag2 O4 143.45(16) 2_557 .
O3 Ag2 O4 76.07(15) . .
O2 Ag2 O1 75.78(14) 2_557 2_557
O3 Ag2 O1 131.38(16) . 2_557
O4 Ag2 O1 78.69(14) . 2_557
O2 Ag2 C13 107.07(19) 2_557 2_657
O3 Ag2 C13 110.97(19) . 2_657
O4 Ag2 C13 107.47(18) . 2_657
O1 Ag2 C13 116.00(18) 2_557 2_657
C2 O1 Ag1 133.8(4) . 2_557
C2 O1 Ag2 126.5(4) . 2_557
Ag1 O1 Ag2 99.61(15) 2_557 2_557
C4 O2 Ag2 134.9(4) . 2_557
C12 O3 Ag2 125.1(4) . .
C14 O4 Ag1 129.0(4) . .
C14 O4 Ag2 128.7(4) . .
Ag1 O4 Ag2 101.30(16) . .
C22 N1 Ag1 154.6(6) . .
F3 C1 F1 108.6(6) . .
F3 C1 F2 106.1(6) . .
F1 C1 F2 105.4(6) . .
F3 C1 C2 112.2(6) . .
F1 C1 C2 109.4(6) . .
F2 C1 C2 114.8(6) . .
O1 C2 C3 128.7(6) . .
O1 C2 C1 114.1(5) . .
C3 C2 C1 117.1(6) . .
C2 C3 C4 124.3(5) . .
C2 C3 Ag1 95.1(4) . .
C4 C3 Ag1 94.1(4) . .
C2 C3 H3 117.9 . .
C4 C3 H3 117.9 . .
Ag1 C3 H3 80.1 . .
O2 C4 C3 123.8(5) . .
O2 C4 C5 116.8(5) . .
C3 C4 C5 119.3(5) . .
C6 C5 C10 118.0(6) . .
C6 C5 C4 117.8(6) . .
C10 C5 C4 124.2(6) . .
C7 C6 C5 121.2(7) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C8 119.8(7) . .
C6 C7 H7 120.1 . .
C8 C7 H7 120.1 . .
C9 C8 C7 119.5(7) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C10 C9 C8 120.7(7) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C9 C10 C5 120.9(7) . .
C9 C10 H10 119.5 . .
C5 C10 H10 119.5 . .
F4 C11 F5 106.5(7) . .
F4 C11 F6 106.5(6) . .
F5 C11 F6 105.5(7) . .
F4 C11 C12 111.2(7) . .
F5 C11 C12 115.5(6) . .
F6 C11 C12 111.1(7) . .
O3 C12 C13 129.9(6) . .
O3 C12 C11 113.9(6) . .
C13 C12 C11 116.2(6) . .
C12 C13 C14 125.7(6) . .
C12 C13 Ag2 94.2(4) . 2_657
C14 C13 Ag2 91.0(4) . 2_657
C12 C13 H13 117.1 . .
C14 C13 H13 117.1 . .
Ag2 C13 H13 84.3 2_657 .
O4 C14 C13 124.3(5) . .
O4 C14 C15 118.5(5) . .
C13 C14 C15 117.1(5) . .
C20 C15 C16 118.6(6) . .
C20 C15 C14 122.3(6) . .
C16 C15 C14 119.1(6) . .
C17 C16 C15 120.6(6) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 C18 120.6(6) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C17 C18 C19 119.0(6) . .
C17 C18 H18 120.5 . .
C19 C18 H18 120.5 . .
C20 C19 C18 120.7(7) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C19 C20 C15 120.4(6) . .
C19 C20 H20 119.8 . .
C15 C20 H20 119.8 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N1 C22 C21 178.9(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.208(6) .
Ag1 O4 2.341(4) .
Ag1 O1 2.399(4) 2_557
Ag1 C3 2.463(6) .
Ag2 O2 2.305(4) 2_557
Ag2 O3 2.388(5) .
Ag2 O4 2.412(4) .
Ag2 O1 2.412(4) 2_557
Ag2 C13 2.431(6) 2_657
F1 C1 1.315(8) .
F2 C1 1.323(8) .
F3 C1 1.311(8) .
F4 C11 1.307(10) .
F5 C11 1.309(9) .
F6 C11 1.321(9) .
O1 C2 1.256(7) .
O1 Ag1 2.399(4) 2_557
O1 Ag2 2.412(4) 2_557
O2 C4 1.236(7) .
O2 Ag2 2.305(4) 2_557
O3 C12 1.236(7) .
O4 C14 1.253(7) .
N1 C22 1.120(8) .
C1 C2 1.534(8) .
C2 C3 1.402(8) .
C3 C4 1.445(8) .
C3 H3 0.9300 .
C4 C5 1.502(8) .
C5 C6 1.387(8) .
C5 C10 1.392(8) .
C6 C7 1.375(9) .
C6 H6 0.9300 .
C7 C8 1.383(10) .
C7 H7 0.9300 .
C8 C9 1.377(10) .
C8 H8 0.9300 .
C9 C10 1.363(9) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.534(9) .
C12 C13 1.415(8) .
C13 C14 1.415(8) .
C13 Ag2 2.431(6) 2_657
C13 H13 0.9300 .
C14 C15 1.499(8) .
C15 C20 1.382(9) .
C15 C16 1.388(8) .
C16 C17 1.370(9) .
C16 H16 0.9300 .
C17 C18 1.377(10) .
C17 H17 0.9300 .
C18 C19 1.377(10) .
C18 H18 0.9300 .
C19 C20 1.376(9) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.462(9) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
