#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:48:47 +0100 (vie 25 de mar de 2016) $
#$Revision: 179816 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/12/7011295.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_7011295
loop_
_publ_author_name
'Jacqueline Hamblin'
'Alexander Jackson'
'Nathaniel W. Alcock'
'Michael J. Hannon'
_publ_section_title
;
 Triple helicates and planar dimers arising from silver(I) coordination
 to directly linked bis-pyridylimine ligands
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1635
_journal_page_last               1641
_journal_paper_doi               10.1039/b110137b
_journal_year                    2002
_chemical_formula_sum            'C42 H42 Ag2 F12 N12 P2'
_chemical_formula_weight         1220.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.878(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.813(2)
_cell_length_b                   23.504(2)
_cell_length_c                   16.140(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     4854.5(11)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       'ω 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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14569
_diffrn_reflns_theta_full        28.65
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0486P)²+7.7619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                4169
_reflns_number_total             5689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110137b.txt
_cod_data_source_block           kezagc
_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 
;
_cod_original_cell_volume        4854.3(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7011295
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.024232(19) 0.362214(12) -0.386447(16) 0.03836(10) Uani 1 1 d . . .
N11 N -0.1022(2) 0.43146(13) -0.44633(17) 0.0432(7) Uani 1 1 d . . .
C12 C -0.1442(3) 0.42882(18) -0.5238(2) 0.0505(9) Uani 1 1 d . . .
H12A H -0.1042 0.4121 -0.5654 0.061 Uiso 1 1 calc R . .
C13 C -0.2426(3) 0.44910(17) -0.5465(2) 0.0515(10) Uani 1 1 d . . .
H13A H -0.2693 0.4467 -0.6024 0.062 Uiso 1 1 calc R . .
C14 C -0.3004(3) 0.47265(18) -0.4870(3) 0.0556(10) Uani 1 1 d . . .
H14A H -0.3691 0.4860 -0.5005 0.067 Uiso 1 1 calc R . .
C15 C -0.2579(3) 0.47695(16) -0.4061(2) 0.0464(9) Uani 1 1 d . . .
H15A H -0.2966 0.4940 -0.3640 0.056 Uiso 1 1 calc R . .
C16 C -0.1584(3) 0.45596(14) -0.3883(2) 0.0345(7) Uani 1 1 d . . .
C17 C -0.1081(2) 0.45996(14) -0.30241(19) 0.0326(7) Uani 1 1 d . . .
N18 N -0.0223(2) 0.43313(11) -0.28999(15) 0.0301(5) Uani 1 1 d . . .
N21 N 0.1865(2) 0.37185(12) -0.44744(16) 0.0359(6) Uani 1 1 d . . .
C22 C 0.1962(3) 0.38051(16) -0.5286(2) 0.0457(9) Uani 1 1 d . . .
H22A H 0.1346 0.3864 -0.5627 0.055 Uiso 1 1 calc R . .
C23 C 0.2911(3) 0.38126(17) -0.5651(2) 0.0522(10) Uani 1 1 d . . .
H23A H 0.2942 0.3862 -0.6234 0.063 Uiso 1 1 calc R . .
C24 C 0.3797(3) 0.3748(2) -0.5169(3) 0.0641(13) Uani 1 1 d . . .
H24A H 0.4462 0.3755 -0.5404 0.077 Uiso 1 1 calc R . .
C25 C 0.3712(3) 0.3671(2) -0.4320(3) 0.0597(12) Uani 1 1 d . . .
H25A H 0.4323 0.3636 -0.3965 0.072 Uiso 1 1 calc R . .
C26 C 0.2738(3) 0.36450(14) -0.3999(2) 0.0352(7) Uani 1 1 d . . .
C27 C 0.2612(2) 0.35079(14) -0.3106(2) 0.0339(7) Uani 1 1 d . . .
N28 N 0.1728(2) 0.33095(12) -0.29251(16) 0.0325(6) Uani 1 1 d . . .
N29 N 0.1589(2) 0.31659(12) -0.20994(15) 0.0323(6) Uani 1 1 d . . .
C117 C -0.1578(3) 0.49429(19) -0.2377(2) 0.0548(10) Uani 1 1 d . . .
H11A H -0.1149 0.4923 -0.1858 0.082 Uiso 1 1 calc R . .
H11B H -0.2276 0.4792 -0.2288 0.082 Uiso 1 1 calc R . .
H11C H -0.1635 0.5340 -0.2560 0.082 Uiso 1 1 calc R . .
C210 C 0.1462(2) 0.26341(14) -0.19689(19) 0.0319(7) Uani 1 1 d . . .
C211 C 0.1261(2) 0.24709(14) -0.10964(19) 0.0310(7) Uani 1 1 d . . .
N212 N 0.0640(2) 0.28144(12) -0.06706(16) 0.0342(6) Uani 1 1 d . . .
C213 C 0.0508(3) 0.26848(16) 0.0123(2) 0.0405(8) Uani 1 1 d . . .
H21A H 0.0064 0.2921 0.0429 0.049 Uiso 1 1 calc R . .
C214 C 0.0978(3) 0.22303(16) 0.0521(2) 0.0436(8) Uani 1 1 d . . .
H21B H 0.0874 0.2161 0.1091 0.052 Uiso 1 1 calc R . .
C215 C 0.1602(3) 0.18752(16) 0.0085(2) 0.0438(8) Uani 1 1 d . . .
H21C H 0.1939 0.1558 0.0346 0.053 Uiso 1 1 calc R . .
C216 C 0.1726(3) 0.19917(15) -0.0749(2) 0.0394(8) Uani 1 1 d . . .
H21D H 0.2126 0.1745 -0.1075 0.047 Uiso 1 1 calc R . .
C217 C 0.3529(3) 0.35702(18) -0.2501(2) 0.0494(9) Uani 1 1 d . . .
H21E H 0.3323 0.3463 -0.1945 0.074 Uiso 1 1 calc R . .
H21F H 0.3767 0.3967 -0.2494 0.074 Uiso 1 1 calc R . .
H21G H 0.4097 0.3322 -0.2666 0.074 Uiso 1 1 calc R . .
C218 C 0.1535(3) 0.21820(16) -0.2610(2) 0.0469(9) Uani 1 1 d . . .
H21H H 0.1668 0.2357 -0.3146 0.070 Uiso 1 1 calc R . .
H21I H 0.0878 0.1969 -0.2656 0.070 Uiso 1 1 calc R . .
H21J H 0.2109 0.1923 -0.2449 0.070 Uiso 1 1 calc R . .
P1 P -0.5000 0.45546(7) 0.2500 0.0527(4) Uani 1 2 d S . .
F11 F -0.3820(3) 0.4419(3) 0.2502(3) 0.155(2) Uani 1 1 d . A .
F12 F -0.5092(5) 0.4038(3) 0.1833(4) 0.103(2) Uani 0.678(11) 1 d P A 1
F13 F -0.5059(8) 0.4968(3) 0.1803(6) 0.164(5) Uani 0.678(11) 1 d P A 1
F12B F -0.4866(10) 0.4545(12) 0.1590(8) 0.133(10) Uani 0.322(11) 1 d P A 2
F13B F -0.4139(9) 0.5062(6) 0.2619(10) 0.125(7) Uani 0.322(11) 1 d P A 2
P2 P 0.5000 0.16842(7) -0.2500 0.0527(4) Uani 1 2 d S . .
F21 F 0.4038(2) 0.16855(17) -0.19332(19) 0.1011(11) Uani 1 1 d . . .
F22 F 0.5504(3) 0.12088(17) -0.1930(2) 0.1192(13) Uani 1 1 d . . .
F23 F 0.4442(3) 0.21432(17) -0.3081(2) 0.1258(15) 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'
F F 0.0171 0.0103 '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'
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
_geom_angle_publ_flag
N212 Ag1 N21 111.74(9) 6 . y
N212 Ag1 N18 130.74(9) 6 . y
N21 Ag1 N18 117.52(9) . . y
N212 Ag1 N11 96.54(10) 6 . y
N21 Ag1 N11 110.48(10) . . y
N18 Ag1 N11 67.13(9) . . y
N212 Ag1 N28 107.59(9) 6 . y
N21 Ag1 N28 67.54(9) . . y
N18 Ag1 N28 91.01(9) . . y
N11 Ag1 N28 154.80(10) . . y
C12 N11 C16 117.9(3) . . ?
C12 N11 Ag1 124.3(3) . . ?
C16 N11 Ag1 112.1(2) . . ?
N11 C12 C13 123.5(4) . . ?
C14 C13 C12 118.4(4) . . ?
C13 C14 C15 119.4(4) . . ?
C16 C15 C14 118.8(4) . . ?
N11 C16 C15 122.0(3) . . ?
N11 C16 C17 116.9(3) . . ?
C15 C16 C17 121.2(3) . . ?
N18 C17 C117 123.6(3) . . ?
N18 C17 C16 116.1(3) . . ?
C117 C17 C16 120.2(3) . . ?
C17 N18 N18 117.3(3) . 6 ?
C17 N18 Ag1 119.1(2) . . ?
N18 N18 Ag1 120.31(15) 6 . ?
C26 N21 C22 117.8(3) . . ?
C26 N21 Ag1 118.6(2) . . ?
C22 N21 Ag1 123.4(2) . . ?
N21 C22 C23 123.3(4) . . ?
C24 C23 C22 119.0(4) . . ?
C23 C24 C25 118.4(4) . . ?
C26 C25 C24 119.6(4) . . ?
N21 C26 C25 121.7(3) . . ?
N21 C26 C27 117.0(3) . . ?
C25 C26 C27 121.2(3) . . ?
N28 C27 C26 116.2(3) . . ?
N28 C27 C217 124.3(3) . . ?
C26 C27 C217 119.3(3) . . ?
C27 N28 N29 117.8(3) . . ?
C27 N28 Ag1 114.5(2) . . ?
N29 N28 Ag1 121.58(18) . . ?
C210 N29 N28 114.7(3) . . ?
N29 C210 C218 124.7(3) . . ?
N29 C210 C211 115.8(3) . . ?
C218 C210 C211 119.4(3) . . ?
N212 C211 C216 122.4(3) . . ?
N212 C211 C210 117.5(3) . . ?
C216 C211 C210 120.1(3) . . ?
C213 N212 C211 117.4(3) . . ?
C213 N212 Ag1 114.5(2) . 6 ?
C211 N212 Ag1 128.2(2) . 6 ?
N212 C213 C214 123.6(3) . . ?
C213 C214 C215 119.1(3) . . ?
C214 C215 C216 118.3(3) . . ?
C211 C216 C215 119.1(3) . . ?
F13 P1 F13 98.3(8) 6_456 . ?
F13 P1 F12B 138.9(13) 6_456 . ?
F13 P1 F12B 42.7(9) . . ?
F13 P1 F12B 42.7(9) 6_456 6_456 ?
F13 P1 F12B 138.9(13) . 6_456 ?
F12B P1 F12B 178(2) . 6_456 ?
F13 P1 F11 96.9(4) 6_456 . ?
F13 P1 F11 98.5(5) . . ?
F12B P1 F11 80.6(6) . . ?
F12B P1 F11 99.0(5) 6_456 . ?
F13 P1 F11 98.5(5) 6_456 6_456 ?
F13 P1 F11 96.9(4) . 6_456 ?
F12B P1 F11 99.0(5) . 6_456 ?
F12B P1 F11 80.6(6) 6_456 6_456 ?
F11 P1 F11 156.3(5) . 6_456 ?
F13 P1 F12 172.2(6) 6_456 . ?
F13 P1 F12 89.3(4) . . ?
F12B P1 F12 48.9(9) . . ?
F12B P1 F12 129.5(13) 6_456 . ?
F11 P1 F12 83.5(3) . . ?
F11 P1 F12 78.8(3) 6_456 . ?
F13 P1 F12 89.3(4) 6_456 6_456 ?
F13 P1 F12 172.2(6) . 6_456 ?
F12B P1 F12 129.5(13) . 6_456 ?
F12B P1 F12 48.9(9) 6_456 6_456 ?
F11 P1 F12 78.8(3) . 6_456 ?
F11 P1 F12 83.5(3) 6_456 6_456 ?
F12 P1 F12 83.1(5) . 6_456 ?
F13 P1 F13B 67.6(6) 6_456 6_456 ?
F13 P1 F13B 54.8(5) . 6_456 ?
F12B P1 F13B 90.3(9) . 6_456 ?
F12B P1 F13B 90.9(10) 6_456 6_456 ?
F11 P1 F13B 143.8(7) . 6_456 ?
F11 P1 F13B 59.6(5) 6_456 6_456 ?
F12 P1 F13B 116.3(6) . 6_456 ?
F12 P1 F13B 130.7(6) 6_456 6_456 ?
F13 P1 F13B 54.8(5) 6_456 . ?
F13 P1 F13B 67.6(6) . . ?
F12B P1 F13B 90.9(10) . . ?
F12B P1 F13B 90.3(9) 6_456 . ?
F11 P1 F13B 59.6(5) . . ?
F11 P1 F13B 143.8(7) 6_456 . ?
F12 P1 F13B 130.7(6) . . ?
F12 P1 F13B 116.3(6) 6_456 . ?
F13B P1 F13B 85.9(11) 6_456 . ?
P1 F11 F13B 62.8(4) . . ?
F11 F13B P1 57.6(4) . . ?
F22 P2 F22 88.9(3) 6_655 . ?
F22 P2 F21 91.8(2) 6_655 . ?
F22 P2 F21 88.4(2) . . ?
F22 P2 F21 88.4(2) 6_655 6_655 ?
F22 P2 F21 91.8(2) . 6_655 ?
F21 P2 F21 179.8(3) . 6_655 ?
F22 P2 F23 177.1(2) 6_655 6_655 ?
F22 P2 F23 88.7(2) . 6_655 ?
F21 P2 F23 89.91(18) . 6_655 ?
F21 P2 F23 89.94(18) 6_655 6_655 ?
F22 P2 F23 88.7(2) 6_655 . ?
F22 P2 F23 177.1(2) . . ?
F21 P2 F23 89.94(18) . . ?
F21 P2 F23 89.91(18) 6_655 . ?
F23 P2 F23 93.7(4) 6_655 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N212 2.315(3) 6 y
Ag1 N21 2.356(3) . y
Ag1 N18 2.377(3) . y
Ag1 N11 2.460(3) . y
Ag1 N28 2.485(3) . y
N11 C12 1.337(4) . ?
N11 C16 1.340(4) . ?
C12 C13 1.380(5) . ?
C13 C14 1.360(6) . ?
C14 C15 1.392(5) . ?
C15 C16 1.385(5) . ?
C16 C17 1.502(4) . ?
C17 N18 1.275(4) . ?
C17 C117 1.487(5) . ?
N18 N18 1.385(5) 6 ?
N21 C26 1.336(4) . ?
N21 C22 1.337(4) . ?
C22 C23 1.377(5) . ?
C23 C24 1.353(6) . ?
C24 C25 1.391(6) . ?
C25 C26 1.376(5) . ?
C26 C27 1.493(4) . ?
C27 N28 1.272(4) . ?
C27 C217 1.497(5) . ?
N28 N29 1.395(3) . ?
N29 C210 1.279(4) . ?
C210 C218 1.489(5) . ?
C210 C211 1.494(4) . ?
C211 N212 1.346(4) . ?
C211 C216 1.380(5) . ?
N212 C213 1.336(4) . ?
N212 Ag1 2.315(3) 6 ?
C213 C214 1.370(5) . ?
C214 C215 1.374(5) . ?
C215 C216 1.390(5) . ?
P1 F13 1.485(6) 6_456 ?
P1 F13 1.485(6) . ?
P1 F12B 1.488(12) . ?
P1 F12B 1.488(12) 6_456 ?
P1 F11 1.545(4) . ?
P1 F11 1.545(4) 6_456 ?
P1 F12 1.623(5) . ?
P1 F12 1.623(5) 6_456 ?
P1 F13B 1.629(9) 6_456 ?
P1 F13B 1.629(9) . ?
F11 F13B 1.579(15) . ?
P2 F22 1.566(3) 6_655 ?
P2 F22 1.566(3) . ?
P2 F21 1.571(3) . ?
P2 F21 1.571(3) 6_655 ?
P2 F23 1.577(3) 6_655 ?
P2 F23 1.577(3) . ?
