#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/48/2204881.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2204881
loop_
_publ_author_name
'Zhu, Guang-Jun'
'You, Zhong-Lu'
'Zhu, Hai-Liang'
_publ_section_title
;
 Poly[silver(I)-μ₂-2-methylpyrazine-μ₂-trifluoroacetato], a
 reinvestigation
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m87
_journal_page_last               m88
_journal_paper_doi               10.1107/S160053680403209X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ag (C2 F3 N2) (C5 H6 N2)]'
_chemical_formula_moiety         'C7 H6 Ag1 F3 N2 O2'
_chemical_formula_sum            'C7 H6 Ag F3 N2 O2'
_chemical_formula_weight         315.01
_chemical_name_systematic
;
Poly[silver(I)-μ₂-2-methylpyrazine-μ₂-trifluoroacetato], a
re-investigation
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.0020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.452(2)
_cell_length_b                   12.619(2)
_cell_length_c                   12.654(2)
_cell_measurement_reflns_used    3292
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.28
_cell_volume                     1977.4(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω 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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9751
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.064
_exptl_absorpt_correction_T_max  0.7898
_exptl_absorpt_correction_T_min  0.5956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4191
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.314
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0429P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                3127
_reflns_number_total             4191
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dn6183.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1977.5(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C7 H6 Ag1 F3 N2 O2'
_cod_database_code               2204881
_cod_database_fobs_code          2204881
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ag1 0.22951(3) 0.23832(2) 0.39536(3) 0.04588(12) Uani d . 1 . . Ag
Ag2 0.60170(3) 0.25382(2) 0.27001(3) 0.04753(12) Uani d . 1 . . Ag
C2 0.5629(4) 0.1901(4) 0.5632(4) 0.0668(13) Uani d DU 1 . . C
F1 0.5800(14) 0.0879(11) 0.5667(13) 0.158(8) Uani d PDU 0.52 A 1 F
F2 0.6514(12) 0.2284(19) 0.5299(16) 0.161(10) Uani d PDU 0.52 A 1 F
F3 0.5586(15) 0.2219(17) 0.6552(11) 0.149(9) Uani d PDU 0.52 A 1 F
F1' 0.5538(10) 0.1077(13) 0.6208(14) 0.131(7) Uani d PDU 0.48 A 2 F
F2' 0.6499(10) 0.1780(16) 0.5139(12) 0.099(5) Uani d PDU 0.48 A 2 F
F3' 0.5875(14) 0.2693(14) 0.6272(13) 0.119(6) Uani d PDU 0.48 A 2 F
C4 0.4364(4) 0.1919(5) -0.0588(4) 0.0672(13) Uani d DU 1 . . C
F4 0.4655(13) 0.2236(19) -0.1463(8) 0.127(5) Uani d PDU 0.53 B 1 F
F5 0.3407(8) 0.218(2) -0.0599(11) 0.142(6) Uani d PDU 0.53 B 1 F
F6 0.4375(14) 0.0838(7) -0.0695(12) 0.125(4) Uani d PDU 0.53 B 1 F
F4' 0.4856(12) 0.156(2) -0.1385(13) 0.147(10) Uani d PDU 0.47 B 2 F
F5' 0.3885(19) 0.2755(9) -0.0998(16) 0.136(6) Uani d PDU 0.47 B 2 F
F6' 0.3614(18) 0.128(2) -0.0430(10) 0.146(7) Uani d PDU 0.47 B 2 F
O1 0.3779(2) 0.2188(3) 0.5302(2) 0.0669(8) Uani d . 1 . . O
O2 0.4727(3) 0.2226(3) 0.3922(2) 0.0676(9) Uani d . 1 . . O
O3 0.4686(2) 0.2249(2) 0.1216(2) 0.0599(8) Uani d . 1 . . O
O4 0.6078(2) 0.2359(2) 0.0270(3) 0.0635(9) Uani d . 1 . . O
N1 0.2283(2) 0.0841(2) 0.3005(2) 0.0429(7) Uani d . 1 . . N
N2 0.2488(2) -0.1009(2) 0.1861(2) 0.0428(7) Uani d . 1 . . N
N3 0.6833(2) 0.4141(2) 0.2611(2) 0.0431(7) Uani d . 1 . . N
N4 0.8002(3) 0.5984(2) 0.2398(2) 0.0490(8) Uani d . 1 . . N
C1 0.4617(3) 0.2123(3) 0.4865(3) 0.0446(9) Uani d . 1 A . C
C3 0.5137(3) 0.2204(3) 0.0388(3) 0.0396(8) Uani d . 1 A . C
C5 0.2957(3) 0.0753(3) 0.2262(3) 0.0549(11) Uani d . 1 A . C
H5 0.3377 0.1337 0.2125 0.066 Uiso calc R 1 . . H
C6 0.3063(3) -0.0148(3) 0.1692(3) 0.0540(10) Uani d . 1 . . C
H6 0.3545 -0.0163 0.1178 0.065 Uiso calc R 1 A . H
C7 0.1812(3) -0.0933(3) 0.2596(3) 0.0485(10) Uani d . 1 . . C
H7 0.1395 -0.1520 0.2728 0.058 Uiso calc R 1 A . H
C8 0.1699(3) -0.0019(3) 0.3177(3) 0.0418(8) Uani d . 1 A . C
C9 0.0925(4) 0.0047(3) 0.4008(4) 0.0802(16) Uani d . 1 . . C
H9A 0.1312 0.0232 0.4679 0.120 Uiso calc R 1 A . H
H9B 0.0578 -0.0626 0.4068 0.120 Uiso calc R 1 . . H
H9C 0.0390 0.0578 0.3809 0.120 Uiso calc R 1 . . H
C10 0.7556(3) 0.4234(3) 0.1894(3) 0.0550(11) Uani d . 1 A . C
H10 0.7663 0.3665 0.1450 0.066 Uiso calc R 1 . . H
C11 0.8128(3) 0.5133(3) 0.1806(3) 0.0567(11) Uani d . 1 . . C
H11 0.8629 0.5158 0.1311 0.068 Uiso calc R 1 A . H
C12 0.7288(3) 0.5892(3) 0.3100(3) 0.0474(9) Uani d . 1 . . C
H12 0.7178 0.6471 0.3531 0.057 Uiso calc R 1 A . H
C13 0.6703(3) 0.4983(3) 0.3224(3) 0.0431(9) Uani d . 1 A . C
C14 0.5923(4) 0.4911(3) 0.4035(4) 0.0729(14) Uani d . 1 . . C
H14A 0.5227 0.4706 0.3698 0.109 Uiso calc R 1 A . H
H14B 0.5868 0.5588 0.4371 0.109 Uiso calc R 1 . . H
H14C 0.6170 0.4392 0.4560 0.109 Uiso calc R 1 . . H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Ag1 N2 . 2 120.64(12)
N1 Ag1 O4 . 4_566 120.81(11)
N2 Ag1 O4 2 4_566 107.74(10)
N1 Ag1 O1 . . 104.43(11)
N2 Ag1 O1 2 . 106.93(11)
O4 Ag1 O1 4_566 . 90.90(10)
N3 Ag2 N4 . 2_645 120.59(12)
N3 Ag2 O2 . . 121.10(11)
N4 Ag2 O2 2_645 . 106.87(11)
N3 Ag2 O3 . . 111.87(10)
N4 Ag2 O3 2_645 . 98.86(11)
O2 Ag2 O3 . . 91.47(10)
F3 C2 F1' . . 73.3(11)
F3 C2 F3' . . 36.6(10)
F1' C2 F3' . . 107.3(11)
F3 C2 F1 . . 108.1(11)
F1' C2 F1 . . 37.3(10)
F3' C2 F1 . . 135.1(12)
F3 C2 F2 . . 107.7(12)
F1' C2 F2 . . 127.4(12)
F3' C2 F2 . . 76.5(11)
F1 C2 F2 . . 103.6(11)
F3 C2 F2' . . 127.1(11)
F1' C2 F2' . . 107.6(11)
F3' C2 F2' . . 103.4(11)
F1 C2 F2' . . 76.2(11)
F2 C2 F2' . . 29.4(14)
F3 C2 C1 . . 115.0(10)
F1' C2 C1 . . 113.1(6)
F3' C2 C1 . . 112.2(10)
F1 C2 C1 . . 108.8(8)
F2 C2 C1 . . 113.1(10)
F2' C2 C1 . . 112.6(8)
F5 C4 F4 . . 105.7(9)
F5 C4 F6' . . 56.3(8)
F4 C4 F6' . . 128.5(9)
F5 C4 F5' . . 51.3(8)
F4 C4 F5' . . 63.5(8)
F6' C4 F5' . . 105.5(10)
F5 C4 F4' . . 127.6(9)
F4 C4 F4' . . 40.6(9)
F6' C4 F4' . . 107.9(12)
F5' C4 F4' . . 102.1(10)
F5 C4 F6 . . 106.4(9)
F4 C4 F6 . . 102.7(9)
F6' C4 F6 . . 52.8(10)
F5' C4 F6 . . 141.2(8)
F4' C4 F6 . . 64.3(10)
F5 C4 C3 . . 118.2(6)
F4 C4 C3 . . 114.9(7)
F6' C4 C3 . . 115.8(6)
F5' C4 C3 . . 111.0(7)
F4' C4 C3 . . 113.4(8)
F6 C4 C3 . . 107.6(6)
C1 O1 Ag1 . . 108.2(2)
C1 O2 Ag2 . . 143.7(3)
C3 O3 Ag2 . . 109.4(3)
C3 O4 Ag1 . 4_665 143.1(3)
C5 N1 C8 . . 116.2(3)
C5 N1 Ag1 . . 118.2(2)
C8 N1 Ag1 . . 125.5(2)
C7 N2 C6 . . 116.5(3)
C7 N2 Ag1 . 2_545 119.5(2)
C6 N2 Ag1 . 2_545 123.8(2)
C13 N3 C10 . . 116.8(3)
C13 N3 Ag2 . . 126.7(2)
C10 N3 Ag2 . . 116.4(2)
C12 N4 C11 . . 115.8(3)
C12 N4 Ag2 . 2_655 120.2(2)
C11 N4 Ag2 . 2_655 124.0(2)
O2 C1 O1 . . 128.2(4)
O2 C1 C2 . . 117.9(4)
O1 C1 C2 . . 113.9(4)
O4 C3 O3 . . 128.7(4)
O4 C3 C4 . . 118.2(4)
O3 C3 C4 . . 113.0(4)
N1 C5 C6 . . 123.2(3)
N1 C5 H5 . . 118.4
C6 C5 H5 . . 118.4
N2 C6 C5 . . 120.9(4)
N2 C6 H6 . . 119.5
C5 C6 H6 . . 119.5
N2 C7 C8 . . 122.9(3)
N2 C7 H7 . . 118.6
C8 C7 H7 . . 118.6
N1 C8 C7 . . 120.2(3)
N1 C8 C9 . . 117.9(3)
C7 C8 C9 . . 121.9(3)
C8 C9 H9A . . 109.5
C8 C9 H9B . . 109.5
H9A C9 H9B . . 109.5
C8 C9 H9C . . 109.5
H9A C9 H9C . . 109.5
H9B C9 H9C . . 109.5
N3 C10 C11 . . 121.6(3)
N3 C10 H10 . . 119.2
C11 C10 H10 . . 119.2
N4 C11 C10 . . 122.5(4)
N4 C11 H11 . . 118.7
C10 C11 H11 . . 118.7
N4 C12 C13 . . 123.3(3)
N4 C12 H12 . . 118.4
C13 C12 H12 . . 118.4
N3 C13 C12 . . 120.0(3)
N3 C13 C14 . . 118.6(3)
C12 C13 C14 . . 121.4(3)
C13 C14 H14A . . 109.5
C13 C14 H14B . . 109.5
H14A C14 H14B . . 109.5
C13 C14 H14C . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag1 N1 . 2.285(3)
Ag1 N2 2 2.304(3)
Ag1 O4 4_566 2.389(3)
Ag1 O1 . 2.394(3)
Ag2 N3 . 2.271(3)
Ag2 N4 2_645 2.321(3)
Ag2 O2 . 2.376(3)
Ag2 O3 . 2.399(3)
C2 F3 . 1.238(13)
C2 F1' . 1.282(11)
C2 F3' . 1.302(13)
C2 F1 . 1.308(13)
C2 F2 . 1.313(12)
C2 F2' . 1.315(11)
C2 C1 . 1.534(6)
C4 F5 . 1.235(8)
C4 F4 . 1.266(9)
C4 F6' . 1.269(9)
C4 F5' . 1.293(10)
C4 F4' . 1.317(11)
C4 F6 . 1.371(9)
C4 C3 . 1.527(6)
O1 C1 . 1.233(4)
O2 C1 . 1.222(4)
O3 C3 . 1.240(4)
O4 C3 . 1.213(5)
O4 Ag1 4_665 2.389(3)
N1 C5 . 1.329(4)
N1 C8 . 1.337(4)
N2 C7 . 1.321(4)
N2 C6 . 1.331(4)
N2 Ag1 2_545 2.304(3)
N3 C13 . 1.336(4)
N3 C10 . 1.347(4)
N4 C12 . 1.325(4)
N4 C11 . 1.328(4)
N4 Ag2 2_655 2.321(3)
C5 C6 . 1.361(5)
C5 H5 . 0.9300
C6 H6 . 0.9300
C7 C8 . 1.383(5)
C7 H7 . 0.9300
C8 C9 . 1.501(5)
C9 H9A . 0.9600
C9 H9B . 0.9600
C9 H9C . 0.9600
C10 C11 . 1.351(5)
C10 H10 . 0.9300
C11 H11 . 0.9300
C12 C13 . 1.377(5)
C12 H12 . 0.9300
C13 C14 . 1.488(5)
C14 H14A . 0.9600
C14 H14B . 0.9600
C14 H14C . 0.9600
