#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/69/2006918.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_2006918
loop_
_publ_author_name
'Ahrens, Birte'
'Jones, Peter G.'
_publ_section_title
;
 Bis[μ-methylenebis(diphenylphosphine)-P:P']disilver(I)
 Diperchlorate Bis(dichloromethane) Solvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              16
_journal_page_last               18
_journal_paper_doi               10.1107/S0108270197011657
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ag2 (C25 H22 P2)2] (Cl O4)2 , 2C H2 Cl2'
_chemical_formula_moiety         '[Ag2 (C25 H22 P2)2] 2Cl O4 , 2C H2 Cl2'
_chemical_formula_sum            'C52 H48 Ag2 Cl6 O8 P4'
_chemical_formula_weight         1353.22
_chemical_name_systematic
;
 Bis-μ-[methylenebis(diphenylphosphine)]disilver(I) Bisperchlorate
 Bis(dichloromethane) Solvate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.548(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6819(14)
_cell_length_b                   15.2304(16)
_cell_length_c                   16.349(2)
_cell_measurement_reflns_used    63
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4.5
_cell_volume                     2773.5(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'Siemens (Reference?) XSCANS; Fait (1991)?'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1994b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       ω
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5061
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   'psi-scans (XEMP; Siemens 1994a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.863
_refine_ls_goodness_of_fit_obs   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4869
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      0.860
_refine_ls_restrained_S_obs      0.999
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_obs          .0358
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0314P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0730
_refine_ls_wR_factor_obs         .0671
_reflns_number_observed          3161
_reflns_number_total             4869
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1371.cif
_cod_data_source_block           nordern
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0314P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0314P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006918
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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Ag .41326(3) .50488(2) .54946(2) .03292(10) Uani d . 1 . Ag
P1 .68954(10) .37208(7) .53216(7) .0296(3) Uani d . 1 . P
P2 .49057(9) .36754(7) .61627(7) .0280(2) Uani d . 1 . P
C1 .6526(3) .3573(3) .6330(2) .0290(9) Uani d . 1 . C
H1A .6799 .2986 .6570 .035 Uiso calc R 1 . H
H1B .6957 .4019 .6751 .035 Uiso calc R 1 . H
C11 .8515(4) .3870(3) .5642(3) .0358(10) Uani d D 1 . C
C12 .9195(5) .3512(4) .5186(4) .0800(19) Uani d D 1 . C
H12 .8822 .3140 .4715 .096 Uiso calc R 1 . H
C13 1.0401(5) .3671(4) .5384(5) .108(3) Uani d D 1 . C
H13 1.0847 .3425 .5041 .129 Uiso calc R 1 . H
C14 1.0952(5) .4170(5) .6058(4) .089(2) Uani d D 1 . C
H14 1.1796 .4254 .6213 .107 Uiso calc R 1 . H
C15 1.0301(5) .4560(5) .6525(4) .104(3) Uani d D 1 . C
H15 1.0684 .4935 .6991 .125 Uiso calc R 1 . H
C16 .9081(5) .4404(4) .6313(3) .082(2) Uani d D 1 . C
H16 .8629 .4673 .6640 .099 Uiso calc R 1 . H
C21 .6622(4) .2668(3) .4775(3) .0356(11) Uani d D 1 . C
C22 .7246(4) .1916(3) .5139(3) .0448(12) Uani d D 1 . C
H22 .7827 .1940 .5688 .054 Uiso calc R 1 . H
C23 .7011(5) .1130(3) .4691(4) .0600(15) Uani d D 1 . C
H23 .7431 .0613 .4938 .072 Uiso calc R 1 . H
C24 .6187(6) .1090(3) .3901(4) .0734(18) Uani d D 1 . C
H24 .6059 .0551 .3595 .088 Uiso calc R 1 . H
C25 .5540(5) .1814(3) .3540(3) .0628(15) Uani d D 1 . C
H25 .4947 .1776 .2996 .075 Uiso calc R 1 . H
C26 .5763(4) .2609(3) .3983(3) .0442(12) Uani d D 1 . C
H26 .5317 .3116 .3738 .053 Uiso calc R 1 . H
C31 .4243(4) .2705(2) .5563(3) .0299(9) Uani d D 1 . C
C32 .4716(4) .1881(3) .5809(3) .0446(12) Uani d D 1 . C
H32 .5355 .1811 .6326 .053 Uiso calc R 1 . H
C33 .4261(5) .1162(3) .5305(4) .0582(14) Uani d D 1 . C
H33 .4592 .0596 .5471 .070 Uiso calc R 1 . H
C34 .3329(5) .1263(3) .4563(3) .0593(15) Uani d D 1 . C
H34 .3029 .0767 .4212 .071 Uiso calc R 1 . H
C35 .2826(4) .2077(3) .4323(3) .0520(13) Uani d D 1 . C
H35 .2159 .2139 .3822 .062 Uiso calc R 1 . H
C36 .3299(4) .2802(3) .4816(3) .0389(11) Uani d D 1 . C
H36 .2976 .3368 .4643 .047 Uiso calc R 1 . H
C41 .4728(3) .3563(2) .7226(2) .0286(9) Uani d D 1 . C
C42 .3953(5) .2979(4) .7399(3) .0725(18) Uani d D 1 . C
H42 .3528 .2580 .6968 .087 Uiso calc R 1 . H
C43 .3779(6) .2962(4) .8198(3) .105(3) Uani d D 1 . C
H43 .3227 .2555 .8308 .126 Uiso calc R 1 . H
C44 .4381(4) .3515(4) .8822(3) .0630(16) Uani d D 1 . C
H44 .4274 .3485 .9375 .076 Uiso calc R 1 . H
C45 .5137(5) .4112(3) .8658(3) .0552(14) Uani d D 1 . C
H45 .5546 .4516 .9089 .066 Uiso calc R 1 . H
C46 .5315(4) .4132(3) .7859(3) .0531(13) Uani d D 1 . C
H46 .5856 .4549 .7749 .064 Uiso calc R 1 . H
C99 .3987(5) .6397(4) .8067(3) .0813(18) Uani d . 1 . C
H99A .4817 .6171 .8199 .098 Uiso calc R 1 . H
H99B .3997 .7028 .7922 .098 Uiso calc R 1 . H
Cl1 .30542(14) .58264(10) .71737(9) .0775(4) Uani d . 1 . Cl
Cl2 .35070(18) .62855(12) .89587(10) .1005(6) Uani d . 1 . Cl
Cl0 .72453(11) .60711(8) .73986(8) .0521(3) Uani d . 1 . Cl
O1 .6467(3) .5674(2) .6635(2) .0622(10) Uani d . 1 . O
O2 .7745(4) .5436(3) .8017(3) .122(2) Uani d . 1 . O
O3 .8184(4) .6520(3) .7207(3) .1036(16) Uani d . 1 . O
O4 .6581(4) .6706(4) .7690(3) .134(2) Uani d . 1 . O
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
P1 Ag P2 3_666 . 170.72(4) y
P1 Ag Ag 3_666 3_666 92.62(3) y
P2 Ag Ag . 3_666 88.81(3) y
P1 Ag O1 3_666 . 108.07(7) y
P2 Ag O1 . . 81.11(7) y
Ag Ag O1 3_666 . 72.95(7) y
C21 P1 C11 . . 105.39(19) y
C21 P1 C1 . . 106.19(18) y
C11 P1 C1 . . 105.20(18) y
C21 P1 Ag . 3_666 115.55(14) y
C11 P1 Ag . 3_666 111.39(13) y
C1 P1 Ag . 3_666 112.34(13) y
C31 P2 C41 . . 106.68(18) y
C31 P2 C1 . . 105.32(19) y
C41 P2 C1 . . 105.03(17) y
C31 P2 Ag . . 114.98(13) y
C41 P2 Ag . . 112.33(13) y
C1 P2 Ag . . 111.75(13) y
P2 C1 P1 . . 111.5(2) y
C12 C11 C16 . . 117.3(5) ?
C12 C11 P1 . . 121.5(4) ?
C16 C11 P1 . . 121.0(4) ?
C11 C12 C13 . . 122.1(5) ?
C14 C13 C12 . . 120.1(6) ?
C13 C14 C15 . . 119.9(6) ?
C14 C15 C16 . . 119.5(6) ?
C11 C16 C15 . . 121.1(5) ?
C26 C21 C22 . . 119.0(4) ?
C26 C21 P1 . . 119.3(3) ?
C22 C21 P1 . . 121.7(3) ?
C23 C22 C21 . . 119.4(5) ?
C24 C23 C22 . . 120.6(5) ?
C23 C24 C25 . . 121.1(5) ?
C24 C25 C26 . . 118.9(5) ?
C21 C26 C25 . . 120.9(4) ?
C32 C31 C36 . . 119.7(4) ?
C32 C31 P2 . . 121.0(3) ?
C36 C31 P2 . . 119.1(3) ?
C33 C32 C31 . . 120.0(4) ?
C34 C33 C32 . . 120.0(5) ?
C33 C34 C35 . . 120.6(5) ?
C34 C35 C36 . . 119.5(5) ?
C35 C36 C31 . . 120.1(4) ?
C42 C41 C46 . . 118.1(4) ?
C42 C41 P2 . . 122.4(3) ?
C46 C41 P2 . . 119.2(3) ?
C41 C42 C43 . . 120.5(5) ?
C44 C43 C42 . . 120.9(5) ?
C43 C44 C45 . . 119.5(5) ?
C44 C45 C46 . . 119.8(5) ?
C41 C46 C45 . . 121.1(4) ?
Cl2 C99 Cl1 . . 112.0(3) ?
O2 Cl0 O3 . . 108.3(3) ?
O2 Cl0 O4 . . 112.6(3) ?
O3 Cl0 O4 . . 106.7(3) ?
O2 Cl0 O1 . . 110.8(2) ?
O3 Cl0 O1 . . 110.0(2) ?
O4 Cl0 O1 . . 108.3(2) ?
Cl0 O1 Ag . . 154.7(2) ?
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
Ag P1 3_666 2.4017(11) y
Ag P2 . 2.4060(11) y
Ag Ag 3_666 2.9532(7) y
Ag O1 . 2.959(3) y
P1 C21 . 1.816(4) ?
P1 C11 . 1.819(4) ?
P1 C1 . 1.839(4) y
P2 C31 . 1.813(4) ?
P2 C41 . 1.819(4) ?
P2 C1 . 1.835(4) y
C11 C12 . 1.357(6) ?
C11 C16 . 1.365(6) ?
C12 C13 . 1.368(7) ?
C13 C14 . 1.333(7) ?
C14 C15 . 1.365(8) ?
C15 C16 . 1.383(7) ?
C21 C26 . 1.382(5) ?
C21 C22 . 1.391(5) ?
C22 C23 . 1.387(6) ?
C23 C24 . 1.360(7) ?
C24 C25 . 1.366(7) ?
C25 C26 . 1.395(6) ?
C31 C32 . 1.381(5) ?
C31 C36 . 1.384(5) ?
C32 C33 . 1.378(6) ?
C33 C34 . 1.372(6) ?
C34 C35 . 1.377(6) ?
C35 C36 . 1.381(6) ?
C41 C42 . 1.359(5) ?
C41 C46 . 1.366(5) ?
C42 C43 . 1.381(6) ?
C43 C44 . 1.346(6) ?
C44 C45 . 1.350(6) ?
C45 C46 . 1.384(6) ?
C99 Cl2 . 1.721(5) ?
C99 Cl1 . 1.765(5) ?
Cl0 O2 . 1.395(4) ?
Cl0 O3 . 1.405(4) ?
Cl0 O4 . 1.410(4) ?
Cl0 O1 . 1.438(3) ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
P1 Ag P2 C31 3_666 . . . 13.9(3) ?
Ag Ag P2 C31 3_666 . . . -85.14(14) ?
O1 Ag P2 C31 . . . . -158.06(16) ?
P1 Ag P2 C41 3_666 . . . -108.4(3) ?
Ag Ag P2 C41 3_666 . . . 152.60(14) ?
O1 Ag P2 C41 . . . . 79.67(16) ?
P1 Ag P2 C1 3_666 . . . 133.9(3) ?
Ag Ag P2 C1 3_666 . . . 34.85(14) ?
O1 Ag P2 C1 . . . . -38.08(15) ?
C31 P2 C1 P1 . . . . 70.2(2) ?
C41 P2 C1 P1 . . . . -177.4(2) ?
Ag P2 C1 P1 . . . . -55.3(2) ?
C21 P1 C1 P2 . . . . -82.2(2) ?
C11 P1 C1 P2 . . . . 166.3(2) ?
Ag P1 C1 P2 3_666 . . . 45.0(2) ?
C21 P1 C11 C12 . . . . 29.1(4) ?
C1 P1 C11 C12 . . . . 141.1(4) ?
Ag P1 C11 C12 3_666 . . . -96.9(4) ?
C21 P1 C11 C16 . . . . -156.0(4) ?
C1 P1 C11 C16 . . . . -44.0(4) ?
Ag P1 C11 C16 3_666 . . . 78.0(4) ?
C16 C11 C12 C13 . . . . 0.2(8) ?
P1 C11 C12 C13 . . . . 175.3(5) ?
C11 C12 C13 C14 . . . . 2.0(10) ?
C12 C13 C14 C15 . . . . -3.4(11) ?
C13 C14 C15 C16 . . . . 2.6(11) ?
C12 C11 C16 C15 . . . . -1.0(9) ?
P1 C11 C16 C15 . . . . -176.1(5) ?
C14 C15 C16 C11 . . . . -0.4(10) ?
C11 P1 C21 C26 . . . . -130.6(3) ?
C1 P1 C21 C26 . . . . 118.1(3) ?
Ag P1 C21 C26 3_666 . . . -7.2(4) ?
C11 P1 C21 C22 . . . . 50.3(4) ?
C1 P1 C21 C22 . . . . -61.0(4) ?
Ag P1 C21 C22 3_666 . . . 173.7(3) ?
C26 C21 C22 C23 . . . . 1.5(6) ?
P1 C21 C22 C23 . . . . -179.4(3) ?
C21 C22 C23 C24 . . . . 0.4(7) ?
C22 C23 C24 C25 . . . . -2.2(8) ?
C23 C24 C25 C26 . . . . 2.0(8) ?
C22 C21 C26 C25 . . . . -1.7(6) ?
P1 C21 C26 C25 . . . . 179.2(3) ?
C24 C25 C26 C21 . . . . 0.0(7) ?
C41 P2 C31 C32 . . . . -63.9(4) ?
C1 P2 C31 C32 . . . . 47.3(4) ?
Ag P2 C31 C32 . . . . 170.8(3) ?
C41 P2 C31 C36 . . . . 120.3(3) ?
C1 P2 C31 C36 . . . . -128.4(3) ?
Ag P2 C31 C36 . . . . -4.9(4) ?
C36 C31 C32 C33 . . . . 1.0(6) ?
P2 C31 C32 C33 . . . . -174.7(3) ?
C31 C32 C33 C34 . . . . -0.7(7) ?
C32 C33 C34 C35 . . . . -1.2(7) ?
C33 C34 C35 C36 . . . . 2.8(7) ?
C34 C35 C36 C31 . . . . -2.4(7) ?
C32 C31 C36 C35 . . . . 0.5(6) ?
P2 C31 C36 C35 . . . . 176.3(3) ?
C31 P2 C41 C42 . . . . -16.0(4) ?
C1 P2 C41 C42 . . . . -127.5(4) ?
Ag P2 C41 C42 . . . . 110.8(4) ?
C31 P2 C41 C46 . . . . 169.6(3) ?
C1 P2 C41 C46 . . . . 58.1(4) ?
Ag P2 C41 C46 . . . . -63.6(4) ?
C46 C41 C42 C43 . . . . -0.6(8) ?
P2 C41 C42 C43 . . . . -175.0(5) ?
C41 C42 C43 C44 . . . . -0.8(9) ?
C42 C43 C44 C45 . . . . 2.1(10) ?
C43 C44 C45 C46 . . . . -2.0(9) ?
C42 C41 C46 C45 . . . . 0.6(7) ?
P2 C41 C46 C45 . . . . 175.2(4) ?
C44 C45 C46 C41 . . . . 0.7(8) ?
O2 Cl0 O1 Ag . . . . 92.4(5) ?
O3 Cl0 O1 Ag . . . . -147.8(4) ?
O4 Cl0 O1 Ag . . . . -31.5(5) ?
P1 Ag O1 Cl0 3_666 . . . 83.5(4) ?
P2 Ag O1 Cl0 . . . . -97.9(4) ?
Ag Ag O1 Cl0 3_666 . . . 170.6(5) ?
C1 P2 P1 C1 . . 3_666 3_666 51.7(2) y
Ag P2 P1 Ag . . . 3_666 -8.92(4) y
P1 Ag Ag P2 . 3_666 . . -9.17(4) ?
