#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:39:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179071 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/33/4303336.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_4303336
loop_
_publ_author_name
'David V. Partyka'
'Nihal Deligonul'
_publ_section_title
;
Phosphine- and Carbene-Ligated Silver Acetate: Easily-Accessed Synthons for
Reactions with Silylated Nucleophiles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9463
_journal_page_last               9475
_journal_paper_doi               10.1021/ic901371g
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C27 H36 Ag Br N2'
_chemical_formula_sum            'C27 H36 Ag Br N2'
_chemical_formula_weight         576.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.0737(11)
_cell_length_b                   10.6655(6)
_cell_length_c                   12.5882(7)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.50
_cell_volume                     2695.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker, AXS APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31227
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.246
_exptl_absorpt_correction_T_max  0.8049
_exptl_absorpt_correction_T_min  0.6181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'AXScale in APEX 2 (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.492(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         6191
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0158P)²+3.9824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                5633
_reflns_number_total             6191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901371g_si_001_07.cif
_cod_data_source_block           nd050709_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4303336
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'
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 0.024954(7) 0.749479(18) 0.33279(4) 0.01635(5) Uani 1 1 d . . .
Br1 Br -0.095011(11) 0.76180(3) 0.33378(5) 0.03039(7) Uani 1 1 d . . .
C1 C 0.12762(10) 0.7403(2) 0.3349(5) 0.0159(4) Uani 1 1 d . . .
C2 C 0.23429(19) 0.7147(4) 0.3901(3) 0.0200(7) Uani 1 1 d . . .
H2 H 0.2712 0.6961 0.4346 0.024 Uiso 1 1 calc R . .
C3 C 0.2362(2) 0.7529(3) 0.2886(3) 0.0196(8) Uani 1 1 d . . .
H3 H 0.2751 0.7672 0.2473 0.024 Uiso 1 1 calc R . .
C5 C 0.1372(2) 0.7278(3) 0.0718(3) 0.0221(8) Uani 1 1 d . . .
C10 C 0.14606(18) 0.5883(3) 0.0849(3) 0.0250(7) Uani 1 1 d . . .
H10 H 0.1716 0.5735 0.1519 0.030 Uiso 1 1 calc R . .
C4 C 0.15012(14) 0.8145(3) 0.1530(3) 0.0175(6) Uani 1 1 d . . .
C7 C 0.10554(19) 0.9051(3) -0.0381(3) 0.0326(8) Uani 1 1 d . . .
H7 H 0.0891 0.9362 -0.1038 0.039 Uiso 1 1 calc R . .
C9 C 0.14284(16) 0.9435(3) 0.1410(3) 0.0213(6) Uani 1 1 d . . .
C12 C 0.0787(2) 0.5230(3) 0.0956(4) 0.0374(9) Uani 1 1 d . . .
H12A H 0.0544 0.5585 0.1561 0.056 Uiso 1 1 calc R . .
H12B H 0.0856 0.4331 0.1070 0.056 Uiso 1 1 calc R . .
H12C H 0.0528 0.5357 0.0305 0.056 Uiso 1 1 calc R . .
C11 C 0.1856(2) 0.5301(3) -0.0070(3) 0.0355(9) Uani 1 1 d . . .
H11A H 0.1598 0.5374 -0.0729 0.053 Uiso 1 1 calc R . .
H11B H 0.1941 0.4414 0.0082 0.053 Uiso 1 1 calc R . .
H11C H 0.2281 0.5743 -0.0150 0.053 Uiso 1 1 calc R . .
C8 C 0.12013(18) 0.9872(3) 0.0433(3) 0.0292(8) Uani 1 1 d . . .
H8 H 0.1146 1.0747 0.0325 0.035 Uiso 1 1 calc R . .
C6 C 0.11471(19) 0.7780(4) -0.0245(3) 0.0306(8) Uani 1 1 d . . .
H6 H 0.1055 0.7230 -0.0820 0.037 Uiso 1 1 calc R . .
N1 N 0.16726(13) 0.7080(3) 0.4167(2) 0.0155(5) Uani 1 1 d . . .
N2 N 0.17094(14) 0.7675(2) 0.2550(2) 0.0157(5) Uani 1 1 d . . .
C16 C 0.14094(15) 0.6693(3) 0.5190(3) 0.0173(6) Uani 1 1 d . . .
C18 C 0.09453(18) 0.7195(3) 0.6875(3) 0.0272(7) Uani 1 1 d . . .
H18 H 0.0806 0.7792 0.7389 0.033 Uiso 1 1 calc R . .
C21 C 0.13202(16) 0.5411(3) 0.5364(3) 0.0213(7) Uani 1 1 d . . .
C17 C 0.1236(2) 0.7604(3) 0.5927(3) 0.0207(8) Uani 1 1 d . . .
C22 C 0.14775(18) 0.4441(3) 0.4513(3) 0.0263(7) Uani 1 1 d . . .
H22 H 0.1771 0.4847 0.3971 0.032 Uiso 1 1 calc R . .
C24 C 0.0831(2) 0.4043(3) 0.3962(3) 0.0400(10) Uani 1 1 d . . .
H24A H 0.0554 0.3570 0.4462 0.060 Uiso 1 1 calc R . .
H24B H 0.0937 0.3514 0.3348 0.060 Uiso 1 1 calc R . .
H24C H 0.0589 0.4790 0.3723 0.060 Uiso 1 1 calc R . .
C23 C 0.18455(19) 0.3307(3) 0.4957(3) 0.0363(9) Uani 1 1 d . . .
H23A H 0.2246 0.3587 0.5333 0.054 Uiso 1 1 calc R . .
H23B H 0.1973 0.2749 0.4373 0.054 Uiso 1 1 calc R . .
H23C H 0.1554 0.2856 0.5451 0.054 Uiso 1 1 calc R . .
C20 C 0.10494(18) 0.5050(3) 0.6329(3) 0.0271(7) Uani 1 1 d . . .
H20 H 0.0994 0.4184 0.6482 0.033 Uiso 1 1 calc R . .
C19 C 0.08591(19) 0.5934(3) 0.7070(3) 0.0310(8) Uani 1 1 d . . .
H19 H 0.0667 0.5670 0.7722 0.037 Uiso 1 1 calc R . .
C26 C 0.1800(2) 0.9557(3) 0.6598(3) 0.0350(8) Uani 1 1 d . . .
H26A H 0.1589 0.9475 0.7296 0.052 Uiso 1 1 calc R . .
H26B H 0.1880 1.0446 0.6445 0.052 Uiso 1 1 calc R . .
H26C H 0.2224 0.9105 0.6596 0.052 Uiso 1 1 calc R . .
C25 C 0.13392(18) 0.9004(3) 0.5745(3) 0.0261(7) Uani 1 1 d . . .
H25 H 0.1563 0.9111 0.5041 0.031 Uiso 1 1 calc R . .
C13 C 0.15610(17) 1.0345(3) 0.2312(3) 0.0252(7) Uani 1 1 d . . .
H13 H 0.1797 0.9874 0.2886 0.030 Uiso 1 1 calc R . .
C14 C 0.2009(2) 1.1438(4) 0.1977(3) 0.0395(9) Uani 1 1 d . . .
H14A H 0.2429 1.1109 0.1693 0.059 Uiso 1 1 calc R . .
H14B H 0.2102 1.1969 0.2595 0.059 Uiso 1 1 calc R . .
H14C H 0.1784 1.1934 0.1429 0.059 Uiso 1 1 calc R . .
C15 C 0.0901(2) 1.0821(3) 0.2773(3) 0.0337(8) Uani 1 1 d . . .
H15A H 0.0990 1.1328 0.3407 0.051 Uiso 1 1 calc R . .
H15B H 0.0620 1.0105 0.2966 0.051 Uiso 1 1 calc R . .
H15C H 0.0671 1.1334 0.2241 0.051 Uiso 1 1 calc R . .
C27 C 0.06760(19) 0.9708(3) 0.5703(4) 0.0366(9) Uani 1 1 d . . .
H27A H 0.0393 0.9341 0.5151 0.055 Uiso 1 1 calc R . .
H27B H 0.0758 1.0593 0.5540 0.055 Uiso 1 1 calc R . .
H27C H 0.0452 0.9641 0.6393 0.055 Uiso 1 1 calc R . .
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'
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
C1 Ag1 Br1 178.89(16) . . ?
N1 C1 N2 104.01(18) . . ?
N1 C1 Ag1 127.8(3) . . ?
N2 C1 Ag1 128.2(4) . . ?
C3 C2 N1 105.8(4) . . ?
C3 C2 H2 127.1 . . ?
N1 C2 H2 127.1 . . ?
C2 C3 N2 107.4(4) . . ?
C2 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
C6 C5 C4 116.0(3) . . ?
C6 C5 C10 120.7(3) . . ?
C4 C5 C10 123.3(3) . . ?
C5 C10 C12 110.8(3) . . ?
C5 C10 C11 112.2(3) . . ?
C12 C10 C11 109.9(3) . . ?
C5 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C9 C4 C5 123.6(3) . . ?
C9 C4 N2 118.1(3) . . ?
C5 C4 N2 118.3(3) . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C4 C9 C8 117.4(3) . . ?
C4 C9 C13 122.2(3) . . ?
C8 C9 C13 120.3(3) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C7 C6 C5 121.8(4) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C1 N1 C2 112.1(3) . . ?
C1 N1 C16 122.4(3) . . ?
C2 N1 C16 125.5(3) . . ?
C1 N2 C3 110.8(3) . . ?
C1 N2 C4 123.2(3) . . ?
C3 N2 C4 125.9(3) . . ?
C17 C16 C21 123.3(3) . . ?
C17 C16 N1 119.0(3) . . ?
C21 C16 N1 117.7(3) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C21 C16 117.4(3) . . ?
C20 C21 C22 120.6(3) . . ?
C16 C21 C22 121.9(3) . . ?
C16 C17 C18 117.2(3) . . ?
C16 C17 C25 123.5(3) . . ?
C18 C17 C25 119.3(3) . . ?
C21 C22 C23 112.5(3) . . ?
C21 C22 C24 109.4(3) . . ?
C23 C22 C24 110.9(3) . . ?
C21 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 C25 C27 111.6(3) . . ?
C17 C25 C26 110.7(3) . . ?
C27 C25 C26 111.1(3) . . ?
C17 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C9 C13 C14 112.6(3) . . ?
C9 C13 C15 110.1(3) . . ?
C14 C13 C15 111.1(3) . . ?
C9 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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 C1 2.063(2) . ?
Ag1 Br1 2.4118(3) . ?
C1 N1 1.346(6) . ?
C1 N2 1.361(5) . ?
C2 C3 1.342(4) . ?
C2 N1 1.388(5) . ?
C2 H2 0.9500 . ?
C3 N2 1.385(5) . ?
C3 H3 0.9500 . ?
C5 C6 1.400(5) . ?
C5 C4 1.403(5) . ?
C5 C10 1.508(5) . ?
C10 C12 1.527(5) . ?
C10 C11 1.534(5) . ?
C10 H10 1.0000 . ?
C4 C9 1.392(4) . ?
C4 N2 1.440(4) . ?
C7 C6 1.378(5) . ?
C7 C8 1.379(5) . ?
C7 H7 0.9500 . ?
C9 C8 1.393(5) . ?
C9 C13 1.517(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8 0.9500 . ?
C6 H6 0.9500 . ?
N1 C16 1.452(4) . ?
C16 C17 1.388(5) . ?
C16 C21 1.395(4) . ?
C18 C19 1.379(5) . ?
C18 C17 1.399(5) . ?
C18 H18 0.9500 . ?
C21 C20 1.386(5) . ?
C21 C22 1.522(5) . ?
C17 C25 1.525(5) . ?
C22 C23 1.523(5) . ?
C22 C24 1.532(5) . ?
C22 H22 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C20 C19 1.381(5) . ?
C20 H20 0.9500 . ?
C19 H19 0.9500 . ?
C26 C25 1.534(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 C27 1.529(5) . ?
C25 H25 1.0000 . ?
C13 C14 1.532(5) . ?
C13 C15 1.533(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
