#------------------------------------------------------------------------------
#$Date: 2017-05-09 04:35:02 +0300 (Tue, 09 May 2017) $
#$Revision: 196565 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/82/7228231.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_7228231
loop_
_publ_author_name
'Fukushima, Misaki'
'Kikkawa, Shoko'
'hikawa, hidemasa'
'Azumaya, Isao'
_publ_section_title
;
 Synthesis and Solvent Vapor Induced Transformations of Crystals of 1D
 Coordination Polymer Assembled with Continuous Void Space
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00640C
_journal_year                    2017
_chemical_formula_moiety         'C8 H4 Ag F3 N O2'
_chemical_formula_sum            'C8 H4 Ag F3 N O2'
_chemical_formula_weight         310.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-01-10 deposited with the CCDC.
2017-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 131.062(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   24.235(8)
_cell_length_b                   5.8077(10)
_cell_length_c                   16.177(5)
_cell_measurement_reflns_used    3038
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.70
_cell_volume                     1716.8(9)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13350
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_min         3.341
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.367
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1962
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0154
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0243P)²+1.7739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0424
_reflns_number_gt                1826
_reflns_number_total             1962
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c7ce00640c2.cif
_cod_data_source_block           mfu141-3c
_cod_database_code               7228231
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.32170(2) 0.29224(2) 0.31083(2) 0.01434(6) Uani 1 8 d .
F1 F 0.33770(8) 1.1294(2) 0.14082(12) 0.0345(3) Uani 1 8 d .
F2 F 0.32773(7) 0.8110(2) 0.06322(9) 0.0231(2) Uani 1 8 d .
F3 F 0.41870(6) 0.8660(2) 0.23524(10) 0.0279(3) Uani 1 8 d .
O1 O 0.30893(7) 0.5817(2) 0.19439(11) 0.0190(3) Uani 1 8 d .
O2 O 0.26622(6) 0.9298(2) 0.19074(10) 0.0141(2) Uani 1 8 d .
N1 N 0.43140(7) 0.1105(3) 0.42544(11) 0.0116(3) Uani 1 8 d .
C1 C 0.43978(9) -0.0777(3) 0.48163(13) 0.0114(3) Uani 1 8 d .
C2 C 0.37893(9) -0.1675(3) 0.46659(14) 0.0138(3) Uani 1 8 d .
C3 C 0.38742(9) -0.3569(3) 0.52360(14) 0.0148(3) Uani 1 8 d .
C4 C 0.45700(9) -0.4665(3) 0.59960(14) 0.0152(3) Uani 1 8 d .
C5 C 0.51641(9) -0.3860(3) 0.61653(14) 0.0145(3) Uani 1 8 d .
C6 C 0.50973(9) -0.1890(3) 0.55776(13) 0.0114(3) Uani 1 8 d .
C7 C 0.30238(9) 0.7928(3) 0.18299(14) 0.0124(3) Uani 1 8 d .
C8 C 0.34622(10) 0.9034(3) 0.15423(15) 0.0164(3) Uani 1 8 d .
H2 H 0.33245 -0.09514 0.41675 0.0166 Uiso 1 8 calc R
H3 H 0.34657 -0.41671 0.51269 0.0177 Uiso 1 8 calc R
H4 H 0.46189 -0.59783 0.63897 0.0183 Uiso 1 8 calc R
H5 H 0.56235 -0.46079 0.66749 0.0174 Uiso 1 8 calc R
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Ag Ag -0.8971 1.1015
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ag1 O2 96.29(6) yes . 6_545
O1 Ag1 N1 116.57(7) yes . .
O2 Ag1 N1 139.81(7) yes 6_545 .
Ag1 O1 C7 138.95(18) yes . .
Ag1 O2 C7 119.46(12) yes 6_555 .
Ag1 N1 C1 120.31(14) yes . .
Ag1 N1 C6 121.73(11) yes . 3_656
C1 N1 C6 117.93(14) yes . 3_656
N1 C1 C2 120.01(15) yes . .
N1 C1 C6 120.8(2) yes . .
C2 C1 C6 119.16(17) yes . .
C1 C2 C3 120.04(15) yes . .
C2 C3 C4 120.7(2) yes . .
C3 C4 C5 121.04(19) yes . .
C4 C5 C6 119.99(15) yes . .
N1 C6 C1 121.24(17) yes 3_656 .
N1 C6 C5 119.74(15) yes 3_656 .
C1 C6 C5 119.0(2) yes . .
O1 C7 O2 130.3(3) yes . .
O1 C7 C8 114.2(2) yes . .
O2 C7 C8 115.47(16) yes . .
F1 C8 F2 108.29(19) yes . .
F1 C8 F3 106.34(14) yes . .
F1 C8 C7 113.3(2) yes . .
F2 C8 F3 106.6(2) yes . .
F2 C8 C7 111.33(15) yes . .
F3 C8 C7 110.66(17) yes . .
C1 C2 H2 119.979 no . .
C3 C2 H2 119.981 no . .
C2 C3 H3 119.632 no . .
C4 C3 H3 119.618 no . .
C3 C4 H4 119.489 no . .
C5 C4 H4 119.467 no . .
C4 C5 H5 119.990 no . .
C6 C5 H5 120.021 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ag1 O1 2.3882(17) yes .
Ag1 O2 2.2601(19) yes 6_545
Ag1 N1 2.2681(14) yes .
F1 C8 1.324(2) yes .
F2 C8 1.338(3) yes .
F3 C8 1.351(2) yes .
O1 C7 1.235(2) yes .
O2 C7 1.250(3) yes .
N1 C1 1.349(3) yes .
N1 C6 1.345(3) yes 3_656
C1 C2 1.426(3) yes .
C1 C6 1.437(2) yes .
C2 C3 1.361(3) yes .
C3 C4 1.427(2) yes .
C4 C5 1.360(3) yes .
C5 C6 1.427(3) yes .
C7 C8 1.551(4) yes .
C2 H2 0.950 no .
C3 H3 0.950 no .
C4 H4 0.950 no .
C5 H5 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Ag1 O1 3.343(2) no 6_545
Ag1 C2 3.2880(19) no .
Ag1 C5 3.319(3) no 3_656
F1 O1 3.486(2) no .
F1 O2 2.614(3) no .
F2 O1 2.785(3) no .
F2 O2 3.316(3) no .
F3 O1 2.816(2) no .
F3 O2 3.289(3) no .
F3 C4 3.320(2) no 3_656
F3 C5 3.323(2) no 3_656
O1 C5 3.399(2) no 3_656
N1 N1 2.8256(19) no 3_656
C1 C1 2.722(3) no 3_656
C1 C4 2.805(3) no .
C2 C5 2.824(2) no .
C3 C6 2.809(3) no .
C6 C6 2.716(3) no 3_656
Ag1 F1 3.164(2) no 1_545
Ag1 O2 2.5652(13) no 1_545
Ag1 C3 3.367(2) no 1_565
Ag1 C7 3.411(2) no 1_545
F1 Ag1 3.164(2) no 1_565
F1 O1 2.989(2) no 1_565
F1 N1 3.554(3) no 1_565
F1 C2 3.563(4) no 4_564
F1 C3 3.130(4) no 4_564
F1 C5 3.449(2) no 3_666
F2 F2 2.959(2) no 7_565
F2 O1 3.2546(18) no 7_565
F2 O2 3.425(2) no 7_565
F2 C2 3.289(3) no 4_564
F2 C3 3.268(3) no 4_554
F2 C4 3.427(3) no 4_554
F2 C7 3.110(2) no 7_565
F2 C8 3.495(2) no 7_565
F3 N1 3.214(3) no 1_565
F3 C5 3.519(2) no 3_666
F3 C6 3.179(2) no 3_666
O1 F1 2.989(2) no 1_545
O1 F2 3.2546(18) no 7_565
O2 Ag1 2.5652(13) no 1_565
O2 F2 3.425(2) no 7_565
O2 N1 3.4020(16) no 1_565
O2 C2 3.418(2) no 1_565
O2 C2 3.544(2) no 6_565
O2 C3 3.2342(19) no 6_565
N1 F1 3.554(3) no 1_545
N1 F3 3.214(3) no 1_545
N1 O2 3.4020(16) no 1_545
N1 C4 3.473(3) no 1_565
N1 C7 3.529(2) no 1_545
C2 F1 3.563(4) no 4_565
C2 F2 3.289(3) no 4_565
C2 O2 3.418(2) no 1_545
C2 O2 3.544(2) no 6_535
C3 Ag1 3.367(2) no 1_545
C3 F1 3.130(4) no 4_565
C3 F2 3.268(3) no 4_555
C3 O2 3.2342(19) no 6_535
C4 F2 3.427(3) no 4_555
C4 N1 3.473(3) no 1_545
C5 F1 3.449(2) no 3_666
C5 F3 3.519(2) no 3_666
C5 C5 3.558(4) no 3_646
C5 C6 3.478(3) no 3_646
C6 F3 3.179(2) no 3_666
C6 C5 3.478(3) no 3_646
C7 Ag1 3.411(2) no 1_565
C7 F2 3.110(2) no 7_565
C7 N1 3.529(2) no 1_565
C8 F2 3.495(2) no 7_565
Ag1 H2 2.7348 no .
Ag1 H2 3.1415 no 6_555
Ag1 H5 2.7718 no 3_656
F3 H4 2.6843 no 3_656
F3 H5 2.6976 no 3_656
O1 H2 2.8167 no 6_555
O1 H5 2.4616 no 3_656
O2 H2 3.5461 no 6_555
N1 H2 2.5988 no .
N1 H5 2.5925 no 3_656
C1 H3 3.2745 no .
C1 H5 3.3287 no .
C2 H4 3.2709 no .
C3 H5 3.2850 no .
C4 H2 3.2836 no .
C5 H3 3.2729 no .
C6 H2 3.3292 no .
C6 H4 3.2726 no .
C7 H2 3.3810 no 6_555
C7 H5 3.1462 no 3_656
C8 H5 3.3822 no 3_656
H2 H3 2.3056 no .
H3 H4 2.3643 no .
H4 H5 2.3018 no .
Ag1 H3 3.3613 no 1_565
F1 H2 3.5481 no 4_564
F1 H3 2.7772 no 4_564
F1 H3 3.4077 no 6_565
F1 H5 3.0529 no 3_666
F2 H2 2.9508 no 4_564
F2 H3 2.5710 no 4_554
F2 H4 2.8933 no 4_554
F3 H4 2.8441 no 4_554
O2 H2 2.8732 no 1_565
O2 H2 3.3000 no 6_565
O2 H3 2.6978 no 6_565
N1 H4 3.4633 no 1_565
C1 H4 3.5695 no 1_565
C1 H5 3.5836 no 3_646
C4 H4 3.3779 no 2_656
C6 H5 3.4792 no 3_646
C7 H2 3.4109 no 1_565
C7 H3 3.2992 no 6_565
C8 H4 3.4608 no 4_554
H2 F1 3.5481 no 4_565
H2 F2 2.9508 no 4_565
H2 O2 2.8732 no 1_545
H2 O2 3.3000 no 6_535
H2 C7 3.4109 no 1_545
H3 Ag1 3.3613 no 1_545
H3 F1 2.7772 no 4_565
H3 F1 3.4077 no 6_535
H3 F2 2.5710 no 4_555
H3 O2 2.6978 no 6_535
H3 C7 3.2992 no 6_535
H4 F2 2.8933 no 4_555
H4 F3 2.8441 no 4_555
H4 N1 3.4633 no 1_545
H4 C1 3.5695 no 1_545
H4 C4 3.3779 no 2_656
H4 C8 3.4608 no 4_555
H4 H4 2.7566 no 2_656
H5 F1 3.0529 no 3_666
H5 C1 3.5836 no 3_646
H5 C6 3.4792 no 3_646
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Ag1 O2 C7 148.44(8) no . 6_545 6_545
O2 Ag1 O1 C7 44.80(14) no 6_545 . .
O1 Ag1 N1 C1 -169.91(10) no . . .
O1 Ag1 N1 C6 12.08(14) no . . 3_656
N1 Ag1 O1 C7 -111.33(14) no . . .
O2 Ag1 N1 C1 48.65(14) no 6_545 . .
O2 Ag1 N1 C6 -129.36(12) no 6_545 . 3_656
N1 Ag1 O2 C7 -65.68(11) no . 6_545 6_545
Ag1 O1 C7 O2 -40.1(2) no . . .
Ag1 O1 C7 C8 140.08(16) no . . .
Ag1 O2 C7 O1 -15.3(2) no 6_555 . .
Ag1 O2 C7 C8 164.57(7) no 6_555 . .
Ag1 N1 C1 C2 1.9(2) no . . .
Ag1 N1 C1 C6 -177.51(11) no . . .
Ag1 N1 C6 C1 177.48(11) no . 3_656 3_656
Ag1 N1 C6 C5 -2.7(2) no . 3_656 3_656
C1 N1 C6 C1 -0.6(3) no . 3_656 3_656
C1 N1 C6 C5 179.24(16) no . 3_656 3_656
C6 N1 C1 C2 -179.99(16) no 3_656 . .
C6 N1 C1 C6 0.6(3) no 3_656 . .
N1 C1 C2 C3 -179.73(17) no . . .
N1 C1 C6 N1 -0.6(3) no . . 3_656
N1 C1 C6 C5 179.23(16) no . . .
C2 C1 C6 N1 179.97(17) no . . 3_656
C2 C1 C6 C5 -0.2(3) no . . .
C6 C1 C2 C3 -0.3(3) no . . .
C1 C2 C3 C4 0.6(3) no . . .
C2 C3 C4 C5 -0.4(3) no . . .
C3 C4 C5 C6 -0.1(3) no . . .
C4 C5 C6 N1 -179.79(18) no . . 3_656
C4 C5 C6 C1 0.4(3) no . . .
O1 C7 C8 F1 179.10(12) no . . .
O1 C7 C8 F2 56.76(16) no . . .
O1 C7 C8 F3 -61.57(19) no . . .
O2 C7 C8 F1 -0.78(18) no . . .
O2 C7 C8 F2 -123.12(15) no . . .
O2 C7 C8 F3 118.55(15) no . . .
