#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/82/2208219.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_2208219
loop_
_publ_author_name
'Xian-Wu Dong'
'Wei Li'
'Hai-Yan Liu'
'Jian-Fang Ma'
_publ_section_title
;
 Di-μ-chloro-bis[bis(3-methylisoquinoline-κN)silver(I)]
;
_journal_coeditor_code           XU6093
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m302
_journal_page_last               m303
_journal_paper_doi               10.1107/S1600536806001048
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ag2 Cl2 (C10 H9 N)4]'
_chemical_formula_moiety         'C40 H36 Ag2 Cl2 N4'
_chemical_formula_sum            'C40 H36 Ag2 Cl2 N4'
_chemical_formula_weight         859.37
_chemical_name_systematic
;
Di-μ-chloro-bis[bis(3-methylisoquinoline-\kN)silver(I)]
;
_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
_cell_angle_beta                 126.328(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.760(5)
_cell_length_b                   10.963(5)
_cell_length_c                   16.881(5)
_cell_measurement_reflns_used    11437
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     3692(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         rotor-target
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17327
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0537P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.073
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                2635
_reflns_number_total             4228
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu6093.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_sg_symbol_H-M      'C 2/c'
_cod_database_code               2208219
_cod_database_fobs_code          2208219
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_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_type_symbol
Ag1 0.924643(14) 0.30581(2) 0.70188(2) 0.07698(13) Uani d . 1 Ag
C1 0.89290(14) 0.0206(3) 0.7132(2) 0.0575(7) Uani d . 1 C
C2 0.89658(14) -0.1028(3) 0.7054(2) 0.0582(7) Uani d . 1 C
H2 0.8862 -0.1550 0.7380 0.070 Uiso calc R 1 H
C3 0.91592(13) -0.1517(2) 0.6487(2) 0.0514(7) Uani d . 1 C
C4 0.92333(17) -0.2780(3) 0.6397(3) 0.0696(9) Uani d . 1 C
H4 0.9140 -0.3343 0.6713 0.084 Uiso calc R 1 H
C5 0.94385(18) -0.3175(3) 0.5856(3) 0.0809(10) Uani d . 1 C
H5 0.9492 -0.4008 0.5817 0.097 Uiso calc R 1 H
C6 0.95712(17) -0.2364(3) 0.5358(3) 0.0791(10) Uani d . 1 C
H6 0.9707 -0.2654 0.4984 0.095 Uiso calc R 1 H
C7 0.95008(15) -0.1143(3) 0.5420(2) 0.0667(8) Uani d . 1 C
H7 0.9585 -0.0599 0.5082 0.080 Uiso calc R 1 H
C8 0.93013(13) -0.0697(2) 0.5992(2) 0.0493(6) Uani d . 1 C
C9 0.92444(14) 0.0560(2) 0.6118(2) 0.0556(7) Uani d . 1 C
H9 0.9334 0.1110 0.5790 0.067 Uiso calc R 1 H
C11 0.8736(2) 0.0773(4) 0.7739(3) 0.0910(12) Uani d . 1 C
H11A 0.9089 0.1306 0.8219 0.136 Uiso calc R 1 H
H11B 0.8667 0.0145 0.8065 0.136 Uiso calc R 1 H
H11C 0.8331 0.1233 0.7320 0.136 Uiso calc R 1 H
C13 0.86579(14) 0.5146(3) 0.7584(2) 0.0548(7) Uani d . 1 C
H13 0.9022 0.4883 0.8198 0.066 Uiso calc R 1 H
C14 0.82878(14) 0.6140(3) 0.7549(2) 0.0534(7) Uani d . 1 C
C15 0.84491(18) 0.6753(3) 0.8404(3) 0.0716(9) Uani d . 1 C
H15 0.8810 0.6497 0.9024 0.086 Uiso calc R 1 H
C16 0.8067(2) 0.7725(4) 0.8303(4) 0.0913(12) Uani d . 1 C
H16 0.8173 0.8141 0.8859 0.110 Uiso calc R 1 H
C17 0.7525(2) 0.8097(4) 0.7381(5) 0.0992(14) Uani d . 1 C
H17 0.7269 0.8753 0.7331 0.119 Uiso calc R 1 H
C18 0.73570(18) 0.7534(4) 0.6551(4) 0.0889(11) Uani d . 1 C
H18 0.6993 0.7810 0.5940 0.107 Uiso calc R 1 H
C19 0.77360(14) 0.6527(3) 0.6614(3) 0.0630(8) Uani d . 1 C
C20 0.76057(14) 0.5895(3) 0.5797(2) 0.0733(9) Uani d . 1 C
H20 0.7245 0.6131 0.5170 0.088 Uiso calc R 1 H
C21 0.79948(15) 0.4945(3) 0.5901(2) 0.0657(8) Uani d . 1 C
C22 0.7884(2) 0.4254(4) 0.5043(3) 0.1032(13) Uani d . 1 C
H22A 0.8259 0.4381 0.5021 0.155 Uiso calc R 1 H
H22B 0.7482 0.4541 0.4443 0.155 Uiso calc R 1 H
H22C 0.7841 0.3399 0.5119 0.155 Uiso calc R 1 H
N1 0.85255(11) 0.4563(2) 0.68088(18) 0.0556(6) Uani d . 1 N
N2 0.90750(11) 0.1003(2) 0.66593(18) 0.0559(6) Uani d . 1 N
Cl 1.02016(4) 0.34900(7) 0.89130(6) 0.0626(2) Uani d . 1 Cl
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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N1 Ag1 N2 . . 130.96(8) yes
N1 Ag1 Cl . . 96.53(7) yes
N2 Ag1 Cl . . 112.58(7) yes
N1 Ag1 Cl . 2_756 113.83(6) yes
N2 Ag1 Cl . 2_756 95.56(6) yes
Cl Ag1 Cl . 2_756 106.02(3) yes
N1 Ag1 Ag1 . 2_756 132.26(6) ?
N2 Ag1 Ag1 . 2_756 96.67(6) ?
Cl Ag1 Ag1 . 2_756 55.00(2) ?
Cl Ag1 Ag1 2_756 2_756 54.82(2) ?
C2 C1 N2 . . 121.3(3) ?
C2 C1 C11 . . 122.9(3) ?
N2 C1 C11 . . 115.8(3) ?
C1 C2 C3 . . 120.8(3) ?
C1 C2 H2 . . 119.6 ?
C3 C2 H2 . . 119.6 ?
C2 C3 C8 . . 117.8(2) ?
C2 C3 C4 . . 124.3(3) ?
C8 C3 C4 . . 117.9(3) ?
C5 C4 C3 . . 120.6(3) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C4 C5 C6 . . 121.4(3) ?
C4 C5 H5 . . 119.3 ?
C6 C5 H5 . . 119.3 ?
C7 C6 C5 . . 119.7(3) ?
C7 C6 H6 . . 120.2 ?
C5 C6 H6 . . 120.2 ?
C6 C7 C8 . . 120.5(3) ?
C6 C7 H7 . . 119.8 ?
C8 C7 H7 . . 119.8 ?
C3 C8 C7 . . 119.9(3) ?
C3 C8 C9 . . 116.8(3) ?
C7 C8 C9 . . 123.2(3) ?
N2 C9 C8 . . 124.8(3) ?
N2 C9 H9 . . 117.6 ?
C8 C9 H9 . . 117.6 ?
C1 C11 H11A . . 109.5 ?
C1 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C1 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
N1 C13 C14 . . 124.5(3) ?
N1 C13 H13 . . 117.7 ?
C14 C13 H13 . . 117.7 ?
C13 C14 C19 . . 117.2(3) ?
C13 C14 C15 . . 122.9(3) ?
C19 C14 C15 . . 119.9(3) ?
C16 C15 C14 . . 119.1(4) ?
C16 C15 H15 . . 120.5 ?
C14 C15 H15 . . 120.5 ?
C15 C16 C17 . . 120.5(4) ?
C15 C16 H16 . . 119.7 ?
C17 C16 H16 . . 119.7 ?
C18 C17 C16 . . 122.0(4) ?
C18 C17 H17 . . 119.0 ?
C16 C17 H17 . . 119.0 ?
C17 C18 C19 . . 119.7(4) ?
C17 C18 H18 . . 120.1 ?
C19 C18 H18 . . 120.1 ?
C20 C19 C14 . . 117.4(3) ?
C20 C19 C18 . . 123.9(3) ?
C14 C19 C18 . . 118.7(3) ?
C21 C20 C19 . . 121.4(3) ?
C21 C20 H20 . . 119.3 ?
C19 C20 H20 . . 119.3 ?
C20 C21 N1 . . 121.1(3) ?
C20 C21 C22 . . 123.4(3) ?
N1 C21 C22 . . 115.5(3) ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C13 N1 C21 . . 118.4(2) ?
C13 N1 Ag1 . . 118.93(19) ?
C21 N1 Ag1 . . 122.4(2) ?
C9 N2 C1 . . 118.4(2) ?
C9 N2 Ag1 . . 117.58(18) ?
C1 N2 Ag1 . . 122.77(19) ?
Ag1 Cl Ag1 . 2_756 70.18(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N1 . 2.299(2) yes
Ag1 N2 . 2.306(3) yes
Ag1 Cl . 2.6612(11) yes
Ag1 Cl 2_756 2.6671(10) yes
Ag1 Ag1 2_756 3.0630(9) yes
C1 C2 . 1.368(4) ?
C1 N2 . 1.369(4) ?
C1 C11 . 1.497(4) ?
C2 C3 . 1.406(4) ?
C2 H2 . 0.9300 ?
C3 C8 . 1.406(4) ?
C3 C4 . 1.417(4) ?
C4 C5 . 1.353(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.391(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.362(5) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.407(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.414(4) ?
C9 N2 . 1.305(4) ?
C9 H9 . 0.9300 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C13 N1 . 1.311(4) ?
C13 C14 . 1.402(4) ?
C13 H13 . 0.9300 ?
C14 C19 . 1.408(4) ?
C14 C15 . 1.417(4) ?
C15 C16 . 1.367(5) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.384(7) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.352(6) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.411(5) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.400(5) ?
C20 C21 . 1.357(4) ?
C20 H20 . 0.9300 ?
C21 N1 . 1.366(4) ?
C21 C22 . 1.508(5) ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N2 C1 C2 C3 . . 0.4(4)
C11 C1 C2 C3 . . -179.0(3)
C1 C2 C3 C8 . . -1.1(4)
C1 C2 C3 C4 . . 177.6(3)
C2 C3 C4 C5 . . -178.3(3)
C8 C3 C4 C5 . . 0.4(4)
C3 C4 C5 C6 . . -1.2(5)
C4 C5 C6 C7 . . 0.7(6)
C5 C6 C7 C8 . . 0.6(5)
C2 C3 C8 C7 . . 179.6(3)
C4 C3 C8 C7 . . 0.9(4)
C2 C3 C8 C9 . . 0.7(4)
C4 C3 C8 C9 . . -178.0(3)
C6 C7 C8 C3 . . -1.4(5)
C6 C7 C8 C9 . . 177.5(3)
C3 C8 C9 N2 . . 0.4(4)
C7 C8 C9 N2 . . -178.4(3)
N1 C13 C14 C19 . . 0.2(4)
N1 C13 C14 C15 . . -179.6(3)
C13 C14 C15 C16 . . 179.0(3)
C19 C14 C15 C16 . . -0.7(4)
C14 C15 C16 C17 . . 0.9(5)
C15 C16 C17 C18 . . -0.9(6)
C16 C17 C18 C19 . . 0.8(6)
C13 C14 C19 C20 . . -0.4(4)
C15 C14 C19 C20 . . 179.3(3)
C13 C14 C19 C18 . . -179.2(3)
C15 C14 C19 C18 . . 0.6(4)
C17 C18 C19 C20 . . -179.2(4)
C17 C18 C19 C14 . . -0.6(5)
C14 C19 C20 C21 . . 0.1(5)
C18 C19 C20 C21 . . 178.7(3)
C19 C20 C21 N1 . . 0.6(5)
C19 C20 C21 C22 . . -178.6(3)
C14 C13 N1 C21 . . 0.5(4)
C14 C13 N1 Ag1 . . 175.03(19)
C20 C21 N1 C13 . . -0.9(4)
C22 C21 N1 C13 . . 178.4(3)
C20 C21 N1 Ag1 . . -175.2(2)
C22 C21 N1 Ag1 . . 4.1(4)
N2 Ag1 N1 C13 . . 118.9(2)
Cl Ag1 N1 C13 . . -8.7(2)
Cl Ag1 N1 C13 2_756 . -119.47(19)
Ag1 Ag1 N1 C13 2_756 . -56.2(2)
N2 Ag1 N1 C21 . . -66.7(2)
Cl Ag1 N1 C21 . . 165.6(2)
Cl Ag1 N1 C21 2_756 . 54.9(2)
Ag1 Ag1 N1 C21 2_756 . 118.1(2)
C8 C9 N2 C1 . . -1.2(4)
C8 C9 N2 Ag1 . . 166.6(2)
C2 C1 N2 C9 . . 0.8(4)
C11 C1 N2 C9 . . -179.8(3)
C2 C1 N2 Ag1 . . -166.3(2)
C11 C1 N2 Ag1 . . 13.1(4)
N1 Ag1 N2 C9 . . 126.5(2)
Cl Ag1 N2 C9 . . -111.9(2)
Cl Ag1 N2 C9 2_756 . -1.9(2)
Ag1 Ag1 N2 C9 2_756 . -57.1(2)
N1 Ag1 N2 C1 . . -66.3(3)
Cl Ag1 N2 C1 . . 55.4(2)
Cl Ag1 N2 C1 2_756 . 165.3(2)
Ag1 Ag1 N2 C1 2_756 . 110.1(2)
N1 Ag1 Cl Ag1 . 2_756 -138.26(6)
N2 Ag1 Cl Ag1 . 2_756 82.09(7)
Cl Ag1 Cl Ag1 2_756 2_756 -21.13(3)
