#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/83/4508347.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_4508347
loop_
_publ_author_name
'Tzeng, Biing-Chiau'
'Banik, Manas'
'Selvam, TamilSelvi'
'Lee, Gene-Hsiang'
_publ_section_title
;
 Self Assembly of Silver(I) Complexes Containing
 1,4-Bis[(3-pyridyl)ethynyl]benzene
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4245
_journal_paper_doi               10.1021/cg4012422
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C20.5 H14 Ag B F4 N2 O0.5'
_chemical_formula_weight         491.02
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.288(2)
_cell_angle_beta                 86.823(3)
_cell_angle_gamma                69.603(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4996(3)
_cell_length_b                   9.6870(4)
_cell_length_c                   15.6202(5)
_cell_measurement_reflns_used    16968
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      1.32
_cell_volume                     1053.97(7)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_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      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω 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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16968
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.513
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1217P)²+0.2973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.2054
_reflns_number_gt                3099
_reflns_number_total             4815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4012422_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C20.50 H14 Ag B F4 N2 O0.50'
_cod_database_code               4508347
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ag Ag 1.37796(6) 0.97368(6) 0.58627(3) 0.0604(2) Uani 1 1 d . . .
N1 N 1.1546(7) 1.1257(6) 0.5060(3) 0.0553(12) Uani 1 1 d . . .
N2 N 0.5796(7) 0.8061(6) -0.3313(3) 0.0519(11) Uani 1 1 d . . .
C1 C 1.0482(9) 1.2584(8) 0.5272(4) 0.0629(17) Uani 1 1 d . . .
H1 H 1.0782 1.2895 0.5780 0.075 Uiso 1 1 calc R . .
C2 C 0.8977(11) 1.3513(9) 0.4790(5) 0.073(2) Uani 1 1 d . . .
H2 H 0.8248 1.4449 0.4967 0.087 Uiso 1 1 calc R . .
C3 C 0.8507(9) 1.3104(8) 0.4044(4) 0.0642(17) Uani 1 1 d . . .
H3 H 0.7458 1.3743 0.3704 0.077 Uiso 1 1 calc R . .
C4 C 0.9617(9) 1.1724(7) 0.3806(4) 0.0556(15) Uani 1 1 d . . .
C5 C 1.1107(9) 1.0836(7) 0.4332(3) 0.0528(14) Uani 1 1 d . . .
H5 H 1.1857 0.9890 0.4176 0.063 Uiso 1 1 calc R . .
C6 C 0.9248(9) 1.1179(7) 0.3039(4) 0.0559(14) Uani 1 1 d . . .
C7 C 0.9030(8) 1.0651(7) 0.2423(3) 0.0521(14) Uani 1 1 d . . .
C8 C 0.8828(9) 1.0049(7) 0.1674(4) 0.0566(15) Uani 1 1 d . . .
C9 C 0.7413(9) 1.0815(8) 0.1082(4) 0.0577(15) Uani 1 1 d . . .
H9 H 0.6561 1.1770 0.1179 0.069 Uiso 1 1 calc R . .
C10 C 0.7209(9) 1.0217(7) 0.0345(4) 0.0574(15) Uani 1 1 d . . .
H10 H 0.6229 1.0762 -0.0056 0.069 Uiso 1 1 calc R . .
C11 C 0.8457(9) 0.8810(7) 0.0201(3) 0.0564(15) Uani 1 1 d . . .
C12 C 0.9884(10) 0.8036(8) 0.0780(4) 0.0631(16) Uani 1 1 d . . .
H12 H 1.0741 0.7085 0.0679 0.076 Uiso 1 1 calc R . .
C13 C 1.0080(10) 0.8646(8) 0.1518(4) 0.0635(17) Uani 1 1 d . . .
H13 H 1.1068 0.8105 0.1915 0.076 Uiso 1 1 calc R . .
C14 C 0.8244(9) 0.8201(7) -0.0562(4) 0.0580(15) Uani 1 1 d . . .
C15 C 0.7974(9) 0.7759(7) -0.1205(4) 0.0570(15) Uani 1 1 d . . .
C16 C 0.6505(10) 0.6642(7) -0.3490(4) 0.0602(16) Uani 1 1 d . . .
H16 H 0.6114 0.6398 -0.4000 0.072 Uiso 1 1 calc R . .
C17 C 0.7798(11) 0.5520(8) -0.2942(4) 0.0697(18) Uani 1 1 d . . .
H17 H 0.8293 0.4535 -0.3087 0.084 Uiso 1 1 calc R . .
C18 C 0.8349(11) 0.5854(8) -0.2188(4) 0.0696(18) Uani 1 1 d . . .
H18 H 0.9246 0.5112 -0.1815 0.084 Uiso 1 1 calc R . .
C19 C 0.7550(9) 0.7320(7) -0.1986(3) 0.0556(14) Uani 1 1 d . . .
C20 C 0.6324(8) 0.8371(7) -0.2576(3) 0.0518(14) Uani 1 1 d . . .
H20 H 0.5829 0.9369 -0.2451 0.062 Uiso 1 1 calc R . .
B1 B 0.4953(13) 0.7288(8) 0.3646(6) 0.068(2) Uani 1 1 d . . .
F1 F 0.6487(14) 0.7458(15) 0.3267(4) 0.245(6) Uani 1 1 d . . .
F2 F 0.4825(8) 0.7707(6) 0.4479(3) 0.0983(15) Uani 1 1 d . . .
F3 F 0.3353(12) 0.8070(9) 0.3205(4) 0.184(4) Uani 1 1 d . . .
F4 F 0.4857(12) 0.5944(6) 0.3741(5) 0.154(3) Uani 1 1 d . . .
O1 O 0.482(2) 0.5214(14) 0.0371(10) 0.118(6) Uani 0.50 1 d P A -1
H1A H 0.4723 0.5626 -0.0141 0.177 Uiso 0.50 1 d PR A -1
C21 C 0.640(3) 0.5307(16) 0.0757(11) 0.097(6) Uani 0.50 1 d P A -1
H21A H 0.6825 0.6060 0.0412 0.146 Uiso 0.50 1 calc PR A -1
H21B H 0.7431 0.4343 0.0791 0.146 Uiso 0.50 1 calc PR A -1
H21C H 0.6057 0.5585 0.1341 0.146 Uiso 0.50 1 calc PR A -1
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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
N2 Ag N1 173.13(16) 1_656 .
N2 Ag Ag 104.33(12) 1_656 2_876
N1 Ag Ag 80.00(12) . 2_876
C1 N1 C5 117.9(5) . .
C1 N1 Ag 122.6(4) . .
C5 N1 Ag 119.4(4) . .
C20 N2 C16 117.9(5) . .
C20 N2 Ag 120.6(4) . 1_454
C16 N2 Ag 121.3(4) . 1_454
N1 C1 C2 122.6(5) . .
C1 C2 C3 120.4(7) . .
C2 C3 C4 117.9(7) . .
C5 C4 C3 118.4(5) . .
C5 C4 C6 119.0(6) . .
C3 C4 C6 122.6(6) . .
N1 C5 C4 122.8(6) . .
C7 C6 C4 176.0(7) . .
C6 C7 C8 177.6(6) . .
C9 C8 C13 118.5(5) . .
C9 C8 C7 121.5(6) . .
C13 C8 C7 120.0(6) . .
C8 C9 C10 121.5(6) . .
C9 C10 C11 119.5(6) . .
C12 C11 C10 119.9(5) . .
C12 C11 C14 120.9(6) . .
C10 C11 C14 119.2(6) . .
C11 C12 C13 120.2(6) . .
C8 C13 C12 120.4(6) . .
C15 C14 C11 176.3(8) . .
C14 C15 C19 176.3(7) . .
N2 C16 C17 122.0(5) . .
C18 C17 C16 119.6(6) . .
C17 C18 C19 118.4(7) . .
C20 C19 C18 118.2(5) . .
C20 C19 C15 119.3(6) . .
C18 C19 C15 122.5(6) . .
N2 C20 C19 123.8(6) . .
F4 B1 F1 117.2(9) . .
F4 B1 F3 101.4(8) . .
F1 B1 F3 113.0(9) . .
F4 B1 F2 106.4(7) . .
F1 B1 F2 108.2(6) . .
F3 B1 F2 110.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N2 2.126(5) 1_656
Ag N1 2.136(5) .
Ag Ag 3.2572(8) 2_876
N1 C1 1.329(9) .
N1 C5 1.352(6) .
N2 C20 1.342(6) .
N2 C16 1.350(8) .
N2 Ag 2.126(5) 1_454
C1 C2 1.362(11) .
C2 C3 1.381(9) .
C3 C4 1.393(9) .
C4 C5 1.380(9) .
C4 C6 1.449(7) .
C6 C7 1.192(8) .
C7 C8 1.414(7) .
C8 C9 1.381(9) .
C8 C13 1.401(9) .
C9 C10 1.394(8) .
C10 C11 1.398(9) .
C11 C12 1.375(9) .
C11 C14 1.439(8) .
C12 C13 1.401(8) .
C14 C15 1.196(8) .
C15 C19 1.430(7) .
C16 C17 1.401(10) .
C17 C18 1.383(9) .
C18 C19 1.408(9) .
C19 C20 1.386(9) .
B1 F4 1.317(9) .
B1 F1 1.317(11) .
B1 F3 1.345(10) .
B1 F2 1.402(9) .
O1 C21 1.40(3) .
