#------------------------------------------------------------------------------
#$Date: 2019-11-28 14:51:51 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243987 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/55/7125529.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_7125529
loop_
_publ_author_name
'Brammer, L.'
'Burgard, M. D.'
'Rodger, C. S.'
'Swearingen, J. K.'
'Rath, N. P.'
_publ_section_title
;
 Silver(I) carboxylates: versatile inorganic analogs of carboxylic acids
 for supramolecular network formation.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2468
_journal_page_last               2469
_journal_paper_doi               10.1039/b108448h
_journal_year                    2001
_chemical_formula_sum            'C10 H12 Ag F3 N2 O2'
_chemical_formula_weight         357.09
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                117.553(1)
_cell_angle_beta                 116.433(1)
_cell_angle_gamma                91.471(1)
_cell_formula_units_Z            2
_cell_length_a                   9.0587(2)
_cell_length_b                   9.1231(2)
_cell_length_c                   9.6097(2)
_cell_measurement_reflns_used    9815
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.6
_cell_volume                     603.07(3)
_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  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      223(5)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12608
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    1.705
_exptl_absorpt_correction_T_max  0.8480
_exptl_absorpt_correction_T_min  0.5868
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorle
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2874
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0206
_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)+(0.0249P)²+0.3562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0518
_reflns_number_gt                2717
_reflns_number_total             2874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108448h.txt
_cod_data_source_block           l8101
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'no' was changed to '?'
-- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        603.07(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7125529
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 0.392119(19) -0.109663(19) 0.740580(19) 0.03972(6) Uani 1 1 d .
F1 F 0.5867(2) 0.4995(2) 1.1749(3) 0.0737(5) Uani 1 1 d .
F2 F 0.8339(3) 0.4783(2) 1.3247(2) 0.0785(5) Uani 1 1 d .
F3 F 0.7924(2) 0.5640(2) 1.1417(3) 0.0685(4) Uani 1 1 d .
O1 O 0.5724(2) 0.16023(19) 1.0079(2) 0.0452(3) Uani 1 1 d .
O2 O 0.7324(3) 0.2299(3) 0.9143(3) 0.0794(7) Uani 1 1 d .
N1 N 0.46502(19) -0.34711(19) 0.5839(2) 0.0305(3) Uani 1 1 d .
N2 N 0.14594(19) -0.0333(2) 0.5994(2) 0.0309(3) Uani 1 1 d .
C1 C 0.6701(3) 0.2614(3) 1.0094(3) 0.0401(4) Uani 1 1 d .
C2 C 0.7199(3) 0.4522(3) 1.1613(3) 0.0453(5) Uani 1 1 d .
C3 C 0.3559(2) -0.4669(2) 0.4056(2) 0.0300(3) Uani 1 1 d .
C4 C 0.6089(2) -0.3778(2) 0.6791(2) 0.0296(3) Uani 1 1 d .
C5 C 0.1996(3) -0.4271(3) 0.3017(3) 0.0466(5) Uani 1 1 d D
C6 C 0.7270(3) -0.2404(3) 0.8764(3) 0.0410(4) Uani 1 1 d D
C7 C 0.1469(2) 0.0334(2) 0.5007(2) 0.0308(3) Uani 1 1 d .
C8 C 0.0009(2) -0.0669(2) 0.5997(2) 0.0304(3) Uani 1 1 d .
C9 C 0.3098(3) 0.0703(3) 0.5018(3) 0.0437(5) Uani 1 1 d D
C10 C 0.0023(3) -0.1404(3) 0.7105(3) 0.0430(5) Uani 1 1 d D
H5A H 0.105(3) -0.520(4) 0.222(4) 0.081(10) Uiso 1 1 d DU
H5B H 0.172(4) -0.342(4) 0.372(4) 0.079(9) Uiso 1 1 d DU
H5C H 0.213(5) -0.405(5) 0.225(5) 0.103(12) Uiso 1 1 d DU
H6A H 0.840(3) -0.237(4) 0.919(4) 0.075(9) Uiso 1 1 d DU
H6B H 0.726(5) -0.131(3) 0.900(5) 0.093(11) Uiso 1 1 d DU
H6C H 0.718(5) -0.256(5) 0.959(4) 0.083(10) Uiso 1 1 d DU
H9A H 0.292(4) 0.002(4) 0.387(3) 0.073(9) Uiso 1 1 d DU
H9B H 0.401(3) 0.073(4) 0.597(3) 0.063(8) Uiso 1 1 d DU
H9C H 0.340(4) 0.177(3) 0.521(5) 0.077(9) Uiso 1 1 d DU
H10A H -0.077(3) -0.249(3) 0.640(4) 0.063(8) Uiso 1 1 d DU
H10B H 0.114(3) -0.135(4) 0.784(4) 0.068(8) Uiso 1 1 d DU
H10C H -0.034(5) -0.074(4) 0.790(4) 0.083(10) Uiso 1 1 d DU
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 O1 129.34(6) . .
N1 Ag1 N2 123.99(5) . .
O1 Ag1 N2 100.87(6) . .
N1 Ag1 O1 97.77(5) . 2_657
O1 Ag1 O1 77.80(5) . 2_657
N2 Ag1 O1 118.01(5) . 2_657
C1 O1 Ag1 121.14(13) . .
C1 O1 Ag1 130.78(13) . 2_657
Ag1 O1 Ag1 102.20(5) . 2_657
C4 N1 C3 119.22(15) . .
C4 N1 Ag1 118.73(12) . .
C3 N1 Ag1 121.42(12) . .
C8 N2 C7 118.80(15) . .
C8 N2 Ag1 123.18(12) . .
C7 N2 Ag1 117.76(12) . .
O2 C1 O1 129.5(2) . .
O2 C1 C2 117.3(2) . .
O1 C1 C2 113.21(19) . .
F3 C2 F1 106.94(19) . .
F3 C2 F2 106.3(2) . .
F1 C2 F2 105.9(2) . .
F3 C2 C1 113.8(2) . .
F1 C2 C1 113.12(19) . .
F2 C2 C1 110.23(18) . .
N1 C3 C4 120.32(16) . 2_646
N1 C3 C5 118.05(16) . .
C4 C3 C5 121.61(17) 2_646 .
N1 C4 C3 120.46(16) . 2_646
N1 C4 C6 117.34(16) . .
C3 C4 C6 122.20(17) 2_646 .
N2 C7 C8 120.46(16) . 2_556
N2 C7 C9 118.14(17) . .
C8 C7 C9 121.40(18) 2_556 .
N2 C8 C7 120.75(16) . 2_556
N2 C8 C10 118.11(17) . .
C7 C8 C10 121.15(18) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.3102(15) .
Ag1 O1 2.3528(15) .
Ag1 N2 2.3579(15) .
Ag1 O1 2.5506(15) 2_657
F1 C2 1.332(3) .
F2 C2 1.336(3) .
F3 C2 1.327(3) .
O1 C1 1.253(3) .
O1 Ag1 2.5506(15) 2_657
O2 C1 1.208(3) .
N1 C4 1.345(2) .
N1 C3 1.346(2) .
N2 C8 1.343(2) .
N2 C7 1.346(2) .
C1 C2 1.545(3) .
C3 C4 1.400(2) 2_646
C3 C5 1.495(3) .
C4 C3 1.400(2) 2_646
C4 C6 1.496(3) .
C7 C8 1.400(2) 2_556
C7 C9 1.499(3) .
C8 C7 1.400(2) 2_556
C8 C10 1.493(3) .
