#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:50:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179866 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/62/7016253.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_7016253
loop_
_publ_author_name
'Koshevoy, Igor O.'
'Shakirova, Julia R.'
'Melnikov, Alexei S.'
'Haukka, Matti'
'Tunik, Sergey P.'
'Pakkanen, Tapani A.'
_publ_section_title
;
 Coinage metal complexes of 2-diphenylphosphino-3-methylindole.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7927
_journal_page_last               7933
_journal_paper_doi               10.1039/c1dt10564g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C42 H34 Ag2 N2 P2, C2 H4 Cl4'
_chemical_formula_sum            'C44 H38 Ag2 Cl4 N2 P2'
_chemical_formula_weight         1014.24
_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                 107.870(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.223(2)
_cell_length_b                   8.9783(8)
_cell_length_c                   18.0291(16)
_cell_measurement_reflns_used    4860
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.41
_cell_volume                     4039.9(6)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.3.2e (Brandenburg, 2010)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15701
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.349
_exptl_absorpt_correction_T_max  0.9223
_exptl_absorpt_correction_T_min  0.8368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.627
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3935
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0454
_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)+(0.0467P)²+47.7830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                3308
_reflns_number_total             3935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10564g.txt
_cod_data_source_block           5
_cod_original_cell_volume        4040.0(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7016253
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 0.013438(14) 0.61031(4) 0.45198(2) 0.01572(13) Uani 1 1 d . . .
P1 P 0.10269(5) 0.54946(13) 0.52041(7) 0.0139(3) Uani 1 1 d . . .
N1 N 0.06739(16) 0.3556(4) 0.6120(2) 0.0174(9) Uani 1 1 d . . .
C1 C 0.1341(2) 0.4484(6) 0.4585(3) 0.0207(11) Uani 1 1 d . . .
C2 C 0.1275(3) 0.4974(6) 0.3846(4) 0.0296(13) Uani 1 1 d . . .
H2 H 0.1096 0.5890 0.3676 0.035 Uiso 1 1 calc R . .
C3 C 0.1467(3) 0.4147(7) 0.3338(4) 0.0439(18) Uani 1 1 d . . .
H3A H 0.1417 0.4494 0.2823 0.053 Uiso 1 1 calc R . .
C4 C 0.1730(3) 0.2826(7) 0.3581(4) 0.0397(16) Uani 1 1 d . . .
H4 H 0.1850 0.2241 0.3228 0.048 Uiso 1 1 calc R . .
C5 C 0.1819(3) 0.2358(7) 0.4325(4) 0.0430(17) Uani 1 1 d . . .
H5 H 0.2015 0.1467 0.4498 0.052 Uiso 1 1 calc R . .
C6 C 0.1625(2) 0.3170(6) 0.4835(4) 0.0309(13) Uani 1 1 d . . .
H6 H 0.1687 0.2832 0.5354 0.037 Uiso 1 1 calc R . .
C7 C 0.14257(19) 0.7154(5) 0.5560(3) 0.0158(10) Uani 1 1 d . . .
C8 C 0.1828(2) 0.7660(6) 0.5279(3) 0.0208(11) Uani 1 1 d . . .
H8 H 0.1917 0.7119 0.4883 0.025 Uiso 1 1 calc R . .
C9 C 0.2105(2) 0.8969(6) 0.5577(4) 0.0259(12) Uani 1 1 d . . .
H9 H 0.2386 0.9305 0.5390 0.031 Uiso 1 1 calc R . .
C10 C 0.1971(2) 0.9771(6) 0.6142(3) 0.0254(12) Uani 1 1 d . . .
H10 H 0.2156 1.0666 0.6339 0.031 Uiso 1 1 calc R . .
C11 C 0.1568(2) 0.9279(6) 0.6421(3) 0.0252(12) Uani 1 1 d . . .
H11 H 0.1478 0.9831 0.6812 0.030 Uiso 1 1 calc R . .
C12 C 0.1294(2) 0.7979(6) 0.6132(3) 0.0237(12) Uani 1 1 d . . .
H12 H 0.1014 0.7648 0.6324 0.028 Uiso 1 1 calc R . .
C13 C 0.11106(19) 0.4344(5) 0.6047(3) 0.0162(10) Uani 1 1 d . . .
C14 C 0.1578(2) 0.4025(5) 0.6633(3) 0.0179(10) Uani 1 1 d . . .
C15 C 0.2128(2) 0.4645(6) 0.6774(3) 0.0239(12) Uani 1 1 d . . .
H15A H 0.2198 0.4779 0.6275 0.036 Uiso 1 1 calc R . .
H15B H 0.2392 0.3955 0.7101 0.036 Uiso 1 1 calc R . .
H15C H 0.2154 0.5609 0.7039 0.036 Uiso 1 1 calc R . .
C16 C 0.14263(19) 0.2960(5) 0.7118(3) 0.0161(10) Uani 1 1 d . . .
C17 C 0.1707(2) 0.2223(5) 0.7813(3) 0.0206(11) Uani 1 1 d . . .
H17 H 0.2078 0.2399 0.8055 0.025 Uiso 1 1 calc R . .
C18 C 0.1430(2) 0.1240(6) 0.8136(3) 0.0250(12) Uani 1 1 d . . .
H18 H 0.1616 0.0727 0.8601 0.030 Uiso 1 1 calc R . .
C19 C 0.0885(2) 0.0985(6) 0.7794(3) 0.0264(12) Uani 1 1 d . . .
H19 H 0.0706 0.0300 0.8032 0.032 Uiso 1 1 calc R . .
C20 C 0.0594(2) 0.1712(6) 0.7111(3) 0.0249(12) Uani 1 1 d . . .
H20 H 0.0222 0.1534 0.6878 0.030 Uiso 1 1 calc R . .
C21 C 0.08720(19) 0.2715(5) 0.6780(3) 0.0165(10) Uani 1 1 d . . .
C22 C 0.0513(6) 1.0625(17) 0.4752(9) 0.049(4) Uani 0.50 1 d PU . .
H22A H 0.0694 0.9795 0.4572 0.058 Uiso 0.50 1 calc PR . .
H22B H 0.0775 1.1113 0.5202 0.058 Uiso 0.50 1 calc PR . .
C23 C -0.0289(8) 1.354(2) 0.2804(12) 0.077(5) Uani 0.50 1 d PU . .
H23A H -0.0515 1.4154 0.3032 0.092 Uiso 0.50 1 calc PR . .
H23B H -0.0528 1.2873 0.2410 0.092 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.0000 1.0000 0.5000 0.0876(12) Uani 1 2 d SU . .
Cl2 Cl 0.02546(14) 1.1926(4) 0.3988(2) 0.0433(8) Uani 0.50 1 d PU . .
Cl3 Cl 0.00948(15) 1.2556(4) 0.3465(2) 0.0470(8) Uani 0.50 1 d PU . .
Cl4 Cl 0.0070(3) 1.4755(6) 0.2321(3) 0.0777(16) Uani 0.50 1 d PU . .
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'
Cl Cl 0.1484 0.1585 '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
N1 Ag1 P1 174.86(12) 5_566 . ?
N1 Ag1 Ag1 92.22(11) 5_566 5_566 ?
P1 Ag1 Ag1 84.94(3) . 5_566 ?
C13 P1 C1 105.8(2) . . ?
C13 P1 C7 105.4(2) . . ?
C1 P1 C7 107.8(2) . . ?
C13 P1 Ag1 114.93(16) . . ?
C1 P1 Ag1 111.02(18) . . ?
C7 P1 Ag1 111.51(16) . . ?
C21 N1 C13 105.0(4) . . ?
C21 N1 Ag1 127.4(3) . 5_566 ?
C13 N1 Ag1 126.7(3) . 5_566 ?
C2 C1 C6 118.8(5) . . ?
C2 C1 P1 119.6(4) . . ?
C6 C1 P1 121.5(4) . . ?
C1 C2 C3 120.6(5) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 120.1(6) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.0(6) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 119.1(5) . . ?
C8 C7 P1 124.2(4) . . ?
C12 C7 P1 116.7(4) . . ?
C7 C8 C9 120.1(5) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.4(5) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C14 C13 N1 112.8(4) . . ?
C14 C13 P1 128.1(4) . . ?
N1 C13 P1 118.9(4) . . ?
C13 C14 C16 105.0(4) . . ?
C13 C14 C15 129.6(5) . . ?
C16 C14 C15 125.5(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.9(5) . . ?
C17 C16 C14 133.6(5) . . ?
C21 C16 C14 106.5(4) . . ?
C18 C17 C16 118.5(5) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C19 121.4(5) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 121.4(5) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C21 117.5(5) . . ?
C19 C20 H20 121.3 . . ?
C21 C20 H20 121.3 . . ?
N1 C21 C20 128.0(5) . . ?
N1 C21 C16 110.8(4) . . ?
C20 C21 C16 121.2(5) . . ?
Cl1 C22 Cl2 106.7(8) . . ?
Cl1 C22 H22A 110.4 . . ?
Cl2 C22 H22A 110.4 . . ?
Cl1 C22 H22B 110.4 . . ?
Cl2 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
Cl3 C23 Cl4 113.2(11) . . ?
Cl3 C23 H23A 108.9 . . ?
Cl4 C23 H23A 108.9 . . ?
Cl3 C23 H23B 108.9 . . ?
Cl4 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C22 Cl1 C22 180.0(10) 5_576 . ?
Cl3 Cl2 C22 170.5(6) . . ?
Cl2 Cl3 C23 162.2(8) . . ?
Cl2 Cl3 Cl4 155.6(4) . 2 ?
Cl4 Cl4 C23 117.4(11) 2 2 ?
C23 Cl4 C23 84.1(17) 2 . ?
Cl4 Cl4 Cl3 114.6(5) 2 2 ?
C23 Cl4 Cl3 76.3(7) . 2 ?
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 N1 2.101(4) 5_566 ?
Ag1 P1 2.3507(13) . yes
Ag1 Ag1 2.8577(7) 5_566 yes
P1 C13 1.795(5) . ?
P1 C1 1.819(5) . ?
P1 C7 1.820(5) . ?
N1 C21 1.371(6) . ?
N1 C13 1.386(6) . ?
N1 Ag1 2.101(4) 5_566 ?
C1 C2 1.364(8) . ?
C1 C6 1.395(8) . ?
C2 C3 1.387(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.357(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.380(7) . ?
C7 C12 1.397(7) . ?
C8 C9 1.399(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.381(7) . ?
C14 C16 1.431(7) . ?
C14 C15 1.492(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.409(7) . ?
C16 C21 1.410(7) . ?
C17 C18 1.379(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(7) . ?
C20 H20 0.9500 . ?
C22 Cl1 1.642(15) . ?
C22 Cl2 1.774(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 Cl3 1.57(2) . ?
C23 Cl4 1.827(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
Cl1 C22 1.642(15) 5_576 ?
Cl2 Cl3 1.068(5) . ?
Cl3 Cl4 2.391(7) 2 ?
Cl4 Cl4 0.832(9) 2 ?
Cl4 C23 1.287(17) 2 ?
Cl4 Cl3 2.391(7) 2 ?
