#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:09:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179654 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/07/4510712.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_4510712
loop_
_publ_author_name
'Wu, Jing-Yun'
'Chao, Tzu-Ching'
'Zhong, Ming-Shiou'
_publ_section_title
;
 Influence of Counteranions on the Structural Modulation of
 Silver--Di(3-pyridylmethyl)amine Coordination Polymers
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2953
_journal_paper_doi               10.1021/cg400363e
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C12 H13 Ag F6 N3 P'
_chemical_formula_weight         452.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3510(3)
_cell_length_b                   10.9234(3)
_cell_length_c                   14.8553(5)
_cell_measurement_reflns_used    7518
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_volume                     1517.39(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6652
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.8892
_exptl_absorpt_correction_T_min  0.6874
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.472
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.213
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.33(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0340
_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)+(0.0666P)²+0.7791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                2426
_reflns_number_total             2568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400363e_si_002.cif
_cod_data_source_block           compound6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4510712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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 0.52605(4) 0.49273(4) -0.04708(3) 0.04076(17) Uani 1 1 d .
P1 P 0.75418(17) 0.23490(14) 0.23555(10) 0.0375(3) Uani 1 1 d .
F1 F 0.8684(4) 0.3419(4) 0.2410(4) 0.0737(13) Uani 1 1 d .
F2 F 0.8762(4) 0.1344(3) 0.2370(4) 0.0723(13) Uani 1 1 d .
F3 F 0.6394(4) 0.1293(4) 0.2341(3) 0.0727(13) Uani 1 1 d .
F4 F 0.6308(4) 0.3357(4) 0.2363(3) 0.0667(11) Uani 1 1 d .
F5 F 0.7609(8) 0.2369(6) 0.1310(3) 0.110(2) Uani 1 1 d .
F6 F 0.7490(7) 0.2352(4) 0.3427(3) 0.0806(15) Uani 1 1 d .
N1 N 0.2585(4) -0.0127(4) 0.0745(3) 0.0306(8) Uani 1 1 d .
H101 H 0.2815 -0.0901 0.0999 0.037 Uiso 1 1 d R
N2 N 0.3757(5) 0.3927(4) 0.0442(3) 0.0339(9) Uani 1 1 d .
N3 N 0.3737(6) -0.3426(4) -0.0854(3) 0.0389(11) Uani 1 1 d .
C1 C 0.3199(7) 0.0760(5) 0.1407(4) 0.0423(14) Uani 1 1 d .
H1A H 0.4243 0.0625 0.1451 0.051 Uiso 1 1 calc R
H1B H 0.2779 0.0599 0.2007 0.051 Uiso 1 1 calc R
C2 C 0.3456(6) -0.0177(5) -0.0094(4) 0.0385(12) Uani 1 1 d .
H2A H 0.4486 -0.0156 0.0059 0.046 Uiso 1 1 calc R
H2B H 0.3240 0.0543 -0.0476 0.046 Uiso 1 1 calc R
C3 C 0.3937(6) 0.2738(5) 0.0663(3) 0.0337(12) Uani 1 1 d .
H3 H 0.4786 0.2333 0.0477 0.040 Uiso 1 1 calc R
C4 C 0.2925(6) 0.2081(5) 0.1154(4) 0.0333(12) Uani 1 1 d .
C5 C 0.1705(6) 0.2689(5) 0.1432(4) 0.0376(12) Uani 1 1 d .
H5 H 0.0991 0.2266 0.1764 0.045 Uiso 1 1 calc R
C6 C 0.1528(6) 0.3916(6) 0.1223(4) 0.0401(13) Uani 1 1 d .
H6 H 0.0699 0.4347 0.1414 0.048 Uiso 1 1 calc R
C7 C 0.2580(6) 0.4499(5) 0.0732(4) 0.0369(12) Uani 1 1 d .
H7 H 0.2463 0.5343 0.0595 0.044 Uiso 1 1 calc R
C8 C 0.3999(6) -0.2336(5) -0.0490(4) 0.0362(11) Uani 1 1 d .
H8 H 0.4837 -0.2243 -0.0134 0.043 Uiso 1 1 calc R
C9 C 0.3119(6) -0.1335(5) -0.0601(3) 0.0351(12) Uani 1 1 d .
C10 C 0.1927(7) -0.1468(6) -0.1148(4) 0.0426(14) Uani 1 1 d .
H10 H 0.1309 -0.0793 -0.1252 0.051 Uiso 1 1 calc R
C11 C 0.1648(6) -0.2574(6) -0.1535(4) 0.0440(14) Uani 1 1 d .
H11 H 0.0838 -0.2680 -0.1913 0.053 Uiso 1 1 calc R
C12 C 0.2571(7) -0.3540(5) -0.1366(4) 0.0430(13) Uani 1 1 d .
H12 H 0.2366 -0.4315 -0.1626 0.052 Uiso 1 1 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 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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 N2 140.67(16) 3 .
N1 Ag1 N3 118.08(17) 3 1_565
N2 Ag1 N3 97.96(17) . 1_565
F5 P1 F3 91.4(4) . .
F5 P1 F2 89.7(3) . .
F3 P1 F2 89.1(2) . .
F5 P1 F1 90.8(4) . .
F3 P1 F1 177.8(3) . .
F2 P1 F1 91.4(2) . .
F5 P1 F6 178.9(3) . .
F3 P1 F6 89.7(3) . .
F2 P1 F6 90.6(3) . .
F1 P1 F6 88.1(3) . .
F5 P1 F4 91.5(3) . .
F3 P1 F4 90.7(2) . .
F2 P1 F4 178.8(3) . .
F1 P1 F4 88.8(2) . .
F6 P1 F4 88.2(3) . .
C2 N1 C1 111.4(4) . .
C2 N1 Ag1 112.6(3) . 3_455
C1 N1 Ag1 115.6(3) . 3_455
C2 N1 H101 100.2 . .
C1 N1 H101 103.2 . .
Ag1 N1 H101 112.4 3_455 .
C7 N2 C3 118.2(5) . .
C7 N2 Ag1 119.0(4) . .
C3 N2 Ag1 122.6(4) . .
C8 N3 C12 117.7(5) . .
C8 N3 Ag1 118.2(4) . 1_545
C12 N3 Ag1 123.9(4) . 1_545
N1 C1 C4 112.9(4) . .
N1 C1 H1A 109.0 . .
C4 C1 H1A 109.0 . .
N1 C1 H1B 109.0 . .
C4 C1 H1B 109.0 . .
H1A C1 H1B 107.8 . .
N1 C2 C9 109.6(4) . .
N1 C2 H2A 109.8 . .
C9 C2 H2A 109.8 . .
N1 C2 H2B 109.8 . .
C9 C2 H2B 109.8 . .
H2A C2 H2B 108.2 . .
N2 C3 C4 122.6(5) . .
N2 C3 H3 118.7 . .
C4 C3 H3 118.7 . .
C5 C4 C3 118.0(5) . .
C5 C4 C1 121.6(5) . .
C3 C4 C1 120.4(5) . .
C4 C5 C6 119.8(5) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C7 C6 C5 118.6(5) . .
C7 C6 H6 120.7 . .
C5 C6 H6 120.7 . .
N2 C7 C6 122.8(5) . .
N2 C7 H7 118.6 . .
C6 C7 H7 118.6 . .
N3 C8 C9 123.4(5) . .
N3 C8 H8 118.3 . .
C9 C8 H8 118.3 . .
C8 C9 C10 117.8(5) . .
C8 C9 C2 118.8(5) . .
C10 C9 C2 123.3(5) . .
C11 C10 C9 119.6(5) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C10 C11 C12 118.6(5) . .
C10 C11 H11 120.7 . .
C12 C11 H11 120.7 . .
N3 C12 C11 122.7(6) . .
N3 C12 H12 118.6 . .
C11 C12 H12 118.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.223(4) 3
Ag1 N2 2.238(4) .
Ag1 N3 2.364(5) 1_565
P1 F5 1.555(4) .
P1 F3 1.576(4) .
P1 F2 1.583(4) .
P1 F1 1.585(4) .
P1 F6 1.593(4) .
P1 F4 1.595(4) .
N1 C2 1.491(6) .
N1 C1 1.494(7) .
N1 Ag1 2.223(4) 3_455
N1 H101 0.9503 .
N2 C7 1.337(7) .
N2 C3 1.351(7) .
N3 C8 1.331(7) .
N3 C12 1.336(8) .
N3 Ag1 2.364(5) 1_545
C1 C4 1.513(8) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C9 1.506(8) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.393(8) .
C3 H3 0.9500 .
C4 C5 1.383(8) .
C5 C6 1.386(8) .
C5 H5 0.9500 .
C6 C7 1.380(8) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.379(7) .
C8 H8 0.9500 .
C9 C10 1.387(9) .
C10 C11 1.363(9) .
C10 H10 0.9500 .
C11 C12 1.386(8) .
C11 H11 0.9500 .
C12 H12 0.9500 .
