#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/40/2204026.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_2204026
loop_
_publ_author_name
'Olmstead, Marilyn M.'
'Sheffrin, Meera'
'Jiang, Feilong'
_publ_section_title
;
 Di-μ-bromo-bis[(methyl
 isocyanide-κC)(triphenylphosphine-κP)silver(I)]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1142
_journal_page_last               m1143
_journal_paper_doi               10.1107/S1600536804017179
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ag2 Br2 (C2 H3 N)2 (C18 H15 P)2]'
_chemical_formula_moiety         'C40 H36 Ag2 Br2 N2 P2'
_chemical_formula_sum            'C40 H36 Ag2 Br2 N2 P2'
_chemical_formula_weight         982.21
_chemical_name_common            '[(MeNC)(PPh3)AgBr]2'
_chemical_name_systematic
;
Di-μ-bromo-bis[(methyl isocyanide-\kC)(triphenylphosphine-\kP)silver(I)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                83.301(11)
_cell_angle_beta                 79.651(13)
_cell_angle_gamma                65.499(14)
_cell_formula_units_Z            1
_cell_length_a                   8.3490(17)
_cell_length_b                   9.2120(15)
_cell_length_c                   13.8990(15)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      21.9
_cell_measurement_theta_min      6.4
_cell_volume                     955.8(3)
_computing_cell_refinement       P3-PC
_computing_data_collection       'P3-PC (Siemens, 1991)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens R3'
_diffrn_measurement_method       ω
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5582
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.229
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(XABS2; Parkin et al., 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.582
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         5582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0565P)²+2.5564P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                4498
_reflns_number_total             5582
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fl6110.cif
_cod_data_source_block           I
_cod_database_code               2204026
_cod_database_fobs_code          2204026
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.53039(4) 0.82716(4) 0.57847(2) 0.01852(9) Uani d . 1 Ag
Br1 0.68867(5) 1.03746(5) 0.56046(3) 0.02120(10) Uani d . 1 Br
P1 0.36409(12) 0.82263(11) 0.74254(7) 0.01289(17) Uani d . 1 P
N1 0.8088(5) 0.4748(4) 0.4898(3) 0.0206(7) Uani d . 1 N
C1 0.2999(5) 0.6541(4) 0.7623(3) 0.0141(6) Uani d . 1 C
C2 0.4164(5) 0.5113(5) 0.7184(3) 0.0181(7) Uani d . 1 C
H2 0.5289 0.5030 0.6841 0.022 Uiso calc R 1 H
C3 0.3703(6) 0.3817(5) 0.7241(3) 0.0217(8) Uani d . 1 C
H3 0.4513 0.2851 0.6946 0.026 Uiso calc R 1 H
C4 0.2047(6) 0.3943(5) 0.7732(3) 0.0233(8) Uani d . 1 C
H4 0.1705 0.3075 0.7753 0.028 Uiso calc R 1 H
C5 0.0899(6) 0.5329(5) 0.8191(3) 0.0243(8) Uani d . 1 C
H5 -0.0218 0.5400 0.8540 0.029 Uiso calc R 1 H
C6 0.1370(5) 0.6619(5) 0.8145(3) 0.0194(7) Uani d . 1 C
H6 0.0579 0.7562 0.8470 0.023 Uiso calc R 1 H
C7 0.1552(5) 0.9922(4) 0.7774(3) 0.0140(6) Uani d . 1 C
C8 0.0457(5) 1.0672(5) 0.7059(3) 0.0211(8) Uani d . 1 C
H8 0.0819 1.0310 0.6411 0.025 Uiso calc R 1 H
C9 -0.1157(5) 1.1944(5) 0.7293(3) 0.0246(9) Uani d . 1 C
H9 -0.1910 1.2433 0.6806 0.030 Uiso calc R 1 H
C10 -0.1688(5) 1.2514(5) 0.8227(3) 0.0220(8) Uani d . 1 C
H10 -0.2786 1.3403 0.8377 0.026 Uiso calc R 1 H
C11 -0.0606(5) 1.1780(5) 0.8942(3) 0.0192(7) Uani d . 1 C
H11 -0.0963 1.2165 0.9584 0.023 Uiso calc R 1 H
C12 0.1003(5) 1.0480(5) 0.8721(3) 0.0163(7) Uani d . 1 C
H12 0.1732 0.9970 0.9216 0.020 Uiso calc R 1 H
C13 0.4925(5) 0.8016(4) 0.8404(3) 0.0142(6) Uani d . 1 C
C14 0.4987(5) 0.6975(5) 0.9219(3) 0.0183(7) Uani d . 1 C
H14 0.4349 0.6313 0.9285 0.022 Uiso calc R 1 H
C15 0.5987(6) 0.6905(5) 0.9938(3) 0.0219(8) Uani d . 1 C
H15 0.6044 0.6182 1.0490 0.026 Uiso calc R 1 H
C16 0.6897(5) 0.7880(5) 0.9852(3) 0.0218(8) Uani d . 1 C
H16 0.7567 0.7833 1.0349 0.026 Uiso calc R 1 H
C17 0.6836(5) 0.8928(5) 0.9043(3) 0.0206(8) Uani d . 1 C
H17 0.7454 0.9605 0.8989 0.025 Uiso calc R 1 H
C18 0.5872(5) 0.8987(5) 0.8311(3) 0.0175(7) Uani d . 1 C
H18 0.5854 0.9684 0.7749 0.021 Uiso calc R 1 H
C19 0.7225(5) 0.5986(5) 0.5189(3) 0.0220(8) Uani d . 1 C
C20 0.9139(6) 0.3187(5) 0.4528(3) 0.0255(9) Uani d . 1 C
H20A 0.8447 0.2531 0.4675 0.038 Uiso calc R 1 H
H20B 1.0217 0.2684 0.4840 0.038 Uiso calc R 1 H
H20C 0.9471 0.3283 0.3818 0.038 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'
Br Br -0.2901 2.4595 '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'
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
C19 Ag1 P1 . . 118.09(12) y
C19 Ag1 Br1 . 2_676 104.14(11) y
P1 Ag1 Br1 . 2_676 112.20(3) y
C19 Ag1 Br1 . . 109.61(12) y
P1 Ag1 Br1 . . 111.96(3) y
Br1 Ag1 Br1 2_676 . 98.899(19) y
Ag1 Br1 Ag1 2_676 . 81.102(19) y
C1 P1 C13 . . 105.35(17) ?
C1 P1 C7 . . 103.08(17) ?
C13 P1 C7 . . 103.47(17) ?
C1 P1 Ag1 . . 111.50(12) ?
C13 P1 Ag1 . . 113.11(12) ?
C7 P1 Ag1 . . 118.98(12) ?
C19 N1 C20 . . 178.8(4) ?
C6 C1 C2 . . 118.3(3) ?
C6 C1 P1 . . 123.6(3) ?
C2 C1 P1 . . 118.0(3) ?
C3 C2 C1 . . 121.1(4) ?
C3 C2 H2 . . 119.4 ?
C1 C2 H2 . . 119.4 ?
C2 C3 C4 . . 119.5(4) ?
C2 C3 H3 . . 120.2 ?
C4 C3 H3 . . 120.2 ?
C5 C4 C3 . . 120.1(4) ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C4 C5 C6 . . 120.4(4) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C5 C6 C1 . . 120.5(4) ?
C5 C6 H6 . . 119.8 ?
C1 C6 H6 . . 119.8 ?
C8 C7 C12 . . 119.1(3) ?
C8 C7 P1 . . 117.9(3) ?
C12 C7 P1 . . 123.0(3) ?
C9 C8 C7 . . 120.1(4) ?
C9 C8 H8 . . 120.0 ?
C7 C8 H8 . . 120.0 ?
C8 C9 C10 . . 120.8(4) ?
C8 C9 H9 . . 119.6 ?
C10 C9 H9 . . 119.6 ?
C9 C10 C11 . . 119.5(4) ?
C9 C10 H10 . . 120.2 ?
C11 C10 H10 . . 120.2 ?
C10 C11 C12 . . 120.1(4) ?
C10 C11 H11 . . 119.9 ?
C12 C11 H11 . . 119.9 ?
C11 C12 C7 . . 120.3(4) ?
C11 C12 H12 . . 119.9 ?
C7 C12 H12 . . 119.9 ?
C14 C13 C18 . . 119.8(3) ?
C14 C13 P1 . . 123.6(3) ?
C18 C13 P1 . . 116.6(3) ?
C13 C14 C15 . . 119.8(4) ?
C13 C14 H14 . . 120.1 ?
C15 C14 H14 . . 120.1 ?
C16 C15 C14 . . 120.4(4) ?
C16 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
C15 C16 C17 . . 120.2(4) ?
C15 C16 H16 . . 119.9 ?
C17 C16 H16 . . 119.9 ?
C16 C17 C18 . . 120.0(4) ?
C16 C17 H17 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C17 C18 C13 . . 119.9(4) ?
C17 C18 H18 . . 120.1 ?
C13 C18 H18 . . 120.1 ?
N1 C19 Ag1 . . 173.1(4) ?
N1 C20 H20A . . 109.5 ?
N1 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
N1 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
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 C19 . 2.196(4) y
Ag1 P1 . 2.4532(10) y
Ag1 Br1 2_676 2.7284(7) y
Ag1 Br1 . 2.7301(6) y
Br1 Ag1 2_676 2.7283(7) ?
P1 C1 . 1.820(4) ?
P1 C13 . 1.824(4) ?
P1 C7 . 1.825(4) ?
N1 C19 . 1.142(5) y
N1 C20 . 1.437(5) y
C1 C6 . 1.399(5) ?
C1 C2 . 1.401(5) ?
C2 C3 . 1.389(6) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.392(6) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.382(6) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.390(6) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C8 . 1.393(5) ?
C7 C12 . 1.398(5) ?
C8 C9 . 1.385(6) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.385(6) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.385(6) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.391(5) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 C14 . 1.390(5) ?
C13 C18 . 1.401(5) ?
C14 C15 . 1.394(5) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.381(6) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.388(6) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.390(5) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
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
C19 Ag1 Br1 Ag1 . 2_676 108.56(12)
P1 Ag1 Br1 Ag1 . 2_676 -118.39(3)
Br1 Ag1 Br1 Ag1 2_676 2_676 0.0
C19 Ag1 P1 C1 . . -39.02(18)
Br1 Ag1 P1 C1 2_676 . 82.11(13)
Br1 Ag1 P1 C1 . . -167.73(13)
C19 Ag1 P1 C13 . . 79.50(19)
Br1 Ag1 P1 C13 2_676 . -159.38(13)
Br1 Ag1 P1 C13 . . -49.21(14)
C19 Ag1 P1 C7 . . -158.77(18)
Br1 Ag1 P1 C7 2_676 . -37.64(14)
Br1 Ag1 P1 C7 . . 72.52(14)
C13 P1 C1 C6 . . 94.7(4)
C7 P1 C1 C6 . . -13.5(4)
Ag1 P1 C1 C6 . . -142.3(3)
C13 P1 C1 C2 . . -88.8(3)
C7 P1 C1 C2 . . 163.1(3)
Ag1 P1 C1 C2 . . 34.3(3)
C6 C1 C2 C3 . . 1.6(6)
P1 C1 C2 C3 . . -175.1(3)
C1 C2 C3 C4 . . 0.8(6)
C2 C3 C4 C5 . . -2.4(7)
C3 C4 C5 C6 . . 1.6(7)
C4 C5 C6 C1 . . 0.9(7)
C2 C1 C6 C5 . . -2.5(6)
P1 C1 C6 C5 . . 174.1(3)
C1 P1 C7 C8 . . -87.4(3)
C13 P1 C7 C8 . . 163.1(3)
Ag1 P1 C7 C8 . . 36.6(3)
C1 P1 C7 C12 . . 91.9(3)
C13 P1 C7 C12 . . -17.7(4)
Ag1 P1 C7 C12 . . -144.1(3)
C12 C7 C8 C9 . . -0.5(6)
P1 C7 C8 C9 . . 178.8(3)
C7 C8 C9 C10 . . 1.6(7)
C8 C9 C10 C11 . . -1.3(7)
C9 C10 C11 C12 . . 0.0(6)
C10 C11 C12 C7 . . 1.0(6)
C8 C7 C12 C11 . . -0.8(6)
P1 C7 C12 C11 . . 180.0(3)
C1 P1 C13 C14 . . -12.8(4)
C7 P1 C13 C14 . . 95.1(4)
Ag1 P1 C13 C14 . . -134.8(3)
C1 P1 C13 C18 . . 167.9(3)
C7 P1 C13 C18 . . -84.2(3)
Ag1 P1 C13 C18 . . 45.9(3)
C18 C13 C14 C15 . . 0.1(6)
P1 C13 C14 C15 . . -179.2(3)
C13 C14 C15 C16 . . 0.9(6)
C14 C15 C16 C17 . . -0.6(7)
C15 C16 C17 C18 . . -0.6(6)
C16 C17 C18 C13 . . 1.6(6)
C14 C13 C18 C17 . . -1.3(6)
P1 C13 C18 C17 . . 178.0(3)
