#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/44/2204445.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_2204445
loop_
_publ_author_name
'Näther, Christian'
'Beck, Andreas'
_publ_section_title
;
 Chlorotris(3-methylpyridine-κN)silver(I)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1678
_journal_page_last               m1680
_journal_paper_doi               10.1107/S1600536804026121
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ag Cl (C6 H7 N)3]'
_chemical_formula_moiety         'C18 H21 Ag Cl N3'
_chemical_formula_sum            'C18 H21 Ag Cl N3'
_chemical_formula_weight         422.70
_chemical_name_systematic
;
Chlorotris(3-methylpyridine-\kN)silver(I)
;
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   14.6795(10)
_cell_length_b                   14.6795(10)
_cell_length_c                   7.5114(4)
_cell_measurement_reflns_used    4495
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     1401.76(15)
_computing_cell_refinement       'IPDS Program Package'
_computing_data_collection       'IPDS Program Package (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS Program Package'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  'CIFTAB in SHELXTL'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       φ
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3908
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.556
_refine_ls_abs_structure_details 'Flack (1983), 397 Friedel reflections'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_coef       0.0105(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         823
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0397P)²+1.7193P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                811
_reflns_number_total             823
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6543.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'R3 -2"'
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               2204445
_cod_database_fobs_code          2204445
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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 1.0000 0.0000 0.9994 0.0302(2) Uani d S 1 Ag
Cl1 1.0000 0.0000 1.3464(2) 0.0274(4) Uani d S 1 Cl
N1 0.91274(14) 0.08726(14) 0.9158(5) 0.0299(8) Uani d S 1 N
C1 0.89529(19) 0.10471(19) 0.7493(7) 0.0316(9) Uani d S 1 C
H1 0.9205 0.0795 0.6560 0.038 Uiso calc SR 1 H
C2 0.8417(2) 0.1583(2) 0.7022(8) 0.0341(12) Uani d S 1 C
C3 0.8058(2) 0.1942(2) 0.8388(8) 0.0414(12) Uani d S 1 C
H3 0.7691 0.2309 0.8137 0.050 Uiso calc SR 1 H
C4 0.8233(2) 0.1767(2) 1.0140(8) 0.0474(17) Uani d S 1 C
H4 0.7990 0.2010 1.1101 0.057 Uiso calc SR 1 H
C5 0.8774(2) 0.1226(2) 1.0457(7) 0.0386(11) Uani d S 1 C
H5 0.8894 0.1106 1.1655 0.046 Uiso calc SR 1 H
C6 0.8263(3) 0.1737(3) 0.5095(9) 0.0535(18) Uani d S 1 C
H6A 0.7731 0.1950 0.4986 0.080 Uiso calc PR 0.50 H
H6B 0.8029 0.1076 0.4450 0.080 Uiso calc PR 0.50 H
H6C 0.8929 0.2285 0.4591 0.080 Uiso calc PR 0.50 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ag1 0.0269(2) 0.0269(2) 0.0368(4) 0.01343(11) 0.000 0.000
Cl1 0.0282(6) 0.0282(6) 0.0259(10) 0.0141(3) 0.000 0.000
N1 0.0328(14) 0.0328(14) 0.029(2) 0.0203(16) -0.0007(7) 0.0007(7)
C1 0.0367(18) 0.0367(18) 0.028(2) 0.023(2) 0.0011(9) -0.0011(9)
C2 0.040(2) 0.040(2) 0.025(4) 0.022(2) -0.0018(12) 0.0018(12)
C3 0.051(2) 0.051(2) 0.042(3) 0.040(3) -0.0017(10) 0.0017(10)
C4 0.069(3) 0.069(3) 0.035(3) 0.056(4) 0.0043(10) -0.0043(10)
C5 0.051(2) 0.051(2) 0.028(3) 0.037(3) -0.0005(9) 0.0005(9)
C6 0.069(4) 0.069(4) 0.038(4) 0.045(4) -0.0048(14) 0.0048(14)
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'
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
N1 Ag1 N1 2_645 3_765 112.88(8) y
N1 Ag1 N1 2_645 . 112.88(8) n
N1 Ag1 N1 3_765 . 112.88(8) n
N1 Ag1 Cl1 2_645 . 105.80(10) y
N1 Ag1 Cl1 3_765 . 105.80(10) n
N1 Ag1 Cl1 . . 105.80(10) n
C5 N1 C1 . . 117.8(4) y
C5 N1 Ag1 . . 116.9(3) y
C1 N1 Ag1 . . 125.3(3) y
N1 C1 C2 . . 124.1(5) y
N1 C1 H1 . . 118.0 n
C2 C1 H1 . . 118.0 n
C3 C2 C1 . . 117.1(5) y
C3 C2 C6 . . 123.3(5) y
C1 C2 C6 . . 119.6(6) y
C2 C3 C4 . . 119.6(5) y
C2 C3 H3 . . 120.2 n
C4 C3 H3 . . 120.2 n
C3 C4 C5 . . 118.5(5) y
C3 C4 H4 . . 120.7 n
C5 C4 H4 . . 120.7 n
N1 C5 C4 . . 122.8(5) y
N1 C5 H5 . . 118.6 n
C4 C5 H5 . . 118.6 n
C2 C6 H6A . . 109.5 y
C2 C6 H6B . . 109.5 y
H6A C6 H6B . . 109.5 y
C2 C6 H6C . . 109.5 y
H6A C6 H6C . . 109.5 y
H6B C6 H6C . . 109.5 y
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_645 2.306(4) y
Ag1 N1 3_765 2.306(4) n
Ag1 N1 . 2.306(4) n
Ag1 Cl1 . 2.6066(18) y
N1 C5 . 1.327(6) y
N1 C1 . 1.327(6) y
C1 C2 . 1.409(7) y
C1 H1 . 0.9500 n
C2 C3 . 1.373(9) y
C2 C6 . 1.499(9) y
C3 C4 . 1.389(9) y
C3 H3 . 0.9500 n
C4 C5 . 1.395(7) n
C4 H4 . 0.9500 n
C5 H5 . 0.9500 n
C6 H6A . 0.9800 n
C6 H6B . 0.9800 n
C6 H6C . 0.9800 n
