#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:20:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179719 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002161.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_7002161
loop_
_publ_author_name
'Kou, Xiaodi'
'Dias, H. V. Rasika'
_publ_section_title
;
 Carbon monoxide and ethylene complexes of copper and silver supported
 by a highly fluorinated tris(triazolyl)borate
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7529
_journal_page_last               7536
_journal_paper_doi               10.1039/b910805j
_journal_year                    2009
_chemical_formula_sum            'C12 H Ag B F18 N9'
_chemical_formula_weight         731.90
_chemical_name_common            ((HB(3,5-(CF3)2Tz)Ag)n
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   8.2181(8)
_cell_length_b                   13.3972(13)
_cell_length_c                   18.4380(18)
_cell_measurement_reflns_used    8235
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.68
_cell_volume                     2030.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17464
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.8710
_exptl_absorpt_correction_T_min  0.7562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.022(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0232
_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)+(0.0374P)²+1.0323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                4156
_reflns_number_total             4211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910805j.txt
_cod_data_source_block           dias603s
_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_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7002161
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.45775(2) 0.634795(14) 0.217177(10) 0.02320(6) Uani 1 1 d . . .
N1 N 0.4145(2) 0.53147(15) 0.05659(11) 0.0174(4) Uani 1 1 d . . .
N2 N 0.5023(2) 0.60502(16) 0.09036(11) 0.0205(5) Uani 1 1 d . . .
N3 N 0.5667(3) 0.60309(16) -0.02846(12) 0.0235(5) Uani 1 1 d . . .
N4 N 0.1545(3) 0.51857(15) 0.13319(12) 0.0185(4) Uani 1 1 d . . .
N5 N 0.1816(3) 0.59660(17) 0.17954(12) 0.0214(4) Uani 1 1 d . . .
N6 N -0.0884(3) 0.57212(17) 0.16861(12) 0.0238(5) Uani 1 1 d . . .
N7 N 0.3940(3) 0.40342(15) 0.15795(11) 0.0163(4) Uani 1 1 d . . .
N8 N 0.4573(3) 0.45035(15) 0.21805(11) 0.0191(4) Uani 1 1 d . . .
N9 N 0.5041(3) 0.28505(16) 0.22622(11) 0.0204(4) Uani 1 1 d . . .
B B 0.2982(3) 0.4604(2) 0.09735(15) 0.0169(5) Uani 1 1 d . . .
C1 C 0.5878(3) 0.6435(2) 0.03726(15) 0.0232(5) Uani 1 1 d . . .
C2 C 0.4572(3) 0.53355(18) -0.01428(13) 0.0201(5) Uani 1 1 d . . .
C3 C 0.7067(3) 0.7280(2) 0.04875(17) 0.0268(6) Uani 1 1 d . . .
C4 C 0.3917(4) 0.4647(2) -0.07170(15) 0.0268(6) Uani 1 1 d . . .
C5 C 0.0338(3) 0.62458(19) 0.19796(13) 0.0226(5) Uani 1 1 d . . .
C6 C -0.0076(3) 0.50684(19) 0.12835(13) 0.0201(5) Uani 1 1 d . . .
C7 C 0.0065(4) 0.7120(2) 0.24780(17) 0.0309(6) Uani 1 1 d . . .
C8 C -0.0923(3) 0.4305(2) 0.08137(15) 0.0248(5) Uani 1 1 d . . .
C9 C 0.5207(3) 0.37662(19) 0.25574(13) 0.0197(5) Uani 1 1 d . . .
C10 C 0.4278(3) 0.30570(18) 0.16469(13) 0.0187(5) Uani 1 1 d . . .
C11 C 0.6134(4) 0.3958(2) 0.32587(14) 0.0239(5) Uani 1 1 d . . .
C12 C 0.4062(3) 0.22771(19) 0.10608(14) 0.0227(5) Uani 1 1 d . . .
F1 F 0.6780(2) 0.80395(13) 0.00392(11) 0.0387(4) Uani 1 1 d . . .
F2 F 0.8590(2) 0.69759(13) 0.03563(10) 0.0347(4) Uani 1 1 d . . .
F3 F 0.7012(2) 0.76255(13) 0.11638(10) 0.0331(4) Uani 1 1 d . . .
F4 F 0.4386(3) 0.49310(15) -0.13671(9) 0.0459(5) Uani 1 1 d . . .
F5 F 0.4405(3) 0.37113(13) -0.06060(10) 0.0421(4) Uani 1 1 d . . .
F6 F 0.2304(2) 0.46288(16) -0.07162(10) 0.0396(4) Uani 1 1 d . . .
F7 F 0.5193(2) 0.43641(13) 0.37585(9) 0.0346(4) Uani 1 1 d . . .
F8 F 0.7352(2) 0.45923(15) 0.31323(10) 0.0370(4) Uani 1 1 d . . .
F9 F 0.6746(2) 0.31238(13) 0.35223(10) 0.0369(4) Uani 1 1 d . . .
F10 F 0.4301(2) 0.13797(12) 0.13337(9) 0.0364(4) Uani 1 1 d . . .
F11 F 0.5179(2) 0.24309(14) 0.05477(9) 0.0382(4) Uani 1 1 d . . .
F12 F 0.2624(2) 0.22841(13) 0.07433(10) 0.0347(4) Uani 1 1 d . . .
F13 F -0.1207(2) 0.69409(16) 0.29083(12) 0.0467(5) Uani 1 1 d . . .
F14 F -0.0262(3) 0.79524(14) 0.21210(11) 0.0494(5) Uani 1 1 d . . .
F15 F 0.1344(2) 0.72871(16) 0.28882(11) 0.0436(5) Uani 1 1 d . . .
F16 F -0.2487(2) 0.42709(14) 0.09746(12) 0.0400(5) Uani 1 1 d . . .
F17 F -0.0316(2) 0.33997(11) 0.09062(9) 0.0285(3) Uani 1 1 d . . .
F18 F -0.0788(2) 0.45361(13) 0.01196(9) 0.0342(4) Uani 1 1 d . . .
H H 0.255(4) 0.410(2) 0.0620(15) 0.015(7) Uiso 1 1 d . . .
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'
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
_geom_angle_publ_flag
N9 Ag N2 124.71(7) 3_655 . ?
N9 Ag N5 116.35(7) 3_655 . ?
N2 Ag N5 80.16(7) . . ?
N9 Ag N8 151.24(7) 3_655 . ?
N2 Ag N8 80.81(7) . . ?
N5 Ag N8 77.85(7) . . ?
C2 N1 N2 106.7(2) . . ?
C2 N1 B 130.0(2) . . ?
N2 N1 B 123.21(19) . . ?
C1 N2 N1 103.0(2) . . ?
C1 N2 Ag 138.08(18) . . ?
N1 N2 Ag 118.80(15) . . ?
C2 N3 C1 101.2(2) . . ?
C6 N4 N5 107.0(2) . . ?
C6 N4 B 131.5(2) . . ?
N5 N4 B 121.4(2) . . ?
C5 N5 N4 103.2(2) . . ?
C5 N5 Ag 136.82(18) . . ?
N4 N5 Ag 119.47(16) . . ?
C6 N6 C5 101.4(2) . . ?
C10 N7 N8 107.0(2) . . ?
C10 N7 B 130.2(2) . . ?
N8 N7 B 122.8(2) . . ?
C9 N8 N7 103.42(19) . . ?
C9 N8 Ag 138.91(17) . . ?
N7 N8 Ag 116.89(14) . . ?
C10 N9 C9 101.7(2) . . ?
C10 N9 Ag 129.69(17) . 3_645 ?
C9 N9 Ag 127.00(16) . 3_645 ?
N1 B N4 111.5(2) . . ?
N1 B N7 109.7(2) . . ?
N4 B N7 108.76(19) . . ?
N1 B H 108.6(17) . . ?
N4 B H 109.9(17) . . ?
N7 B H 108.3(17) . . ?
N2 C1 N3 116.6(2) . . ?
N2 C1 C3 122.5(3) . . ?
N3 C1 C3 120.9(2) . . ?
N3 C2 N1 112.5(2) . . ?
N3 C2 C4 122.5(2) . . ?
N1 C2 C4 125.1(2) . . ?
F3 C3 F1 108.0(2) . . ?
F3 C3 F2 107.9(2) . . ?
F1 C3 F2 106.6(2) . . ?
F3 C3 C1 111.8(2) . . ?
F1 C3 C1 111.8(2) . . ?
F2 C3 C1 110.6(2) . . ?
F4 C4 F6 107.4(2) . . ?
F4 C4 F5 108.9(2) . . ?
F6 C4 F5 106.4(2) . . ?
F4 C4 C2 111.1(2) . . ?
F6 C4 C2 111.6(2) . . ?
F5 C4 C2 111.2(2) . . ?
N5 C5 N6 116.0(2) . . ?
N5 C5 C7 121.1(2) . . ?
N6 C5 C7 122.9(2) . . ?
N6 C6 N4 112.5(2) . . ?
N6 C6 C8 122.5(2) . . ?
N4 C6 C8 125.0(2) . . ?
F15 C7 F14 107.7(3) . . ?
F15 C7 F13 108.4(2) . . ?
F14 C7 F13 106.7(2) . . ?
F15 C7 C5 111.4(2) . . ?
F14 C7 C5 112.5(2) . . ?
F13 C7 C5 109.9(3) . . ?
F16 C8 F18 107.9(2) . . ?
F16 C8 F17 107.9(2) . . ?
F18 C8 F17 108.0(2) . . ?
F16 C8 C6 110.1(2) . . ?
F18 C8 C6 110.9(2) . . ?
F17 C8 C6 111.9(2) . . ?
N8 C9 N9 115.4(2) . . ?
N8 C9 C11 121.3(2) . . ?
N9 C9 C11 123.2(2) . . ?
N9 C10 N7 112.3(2) . . ?
N9 C10 C12 121.5(2) . . ?
N7 C10 C12 125.6(2) . . ?
F9 C11 F7 108.4(2) . . ?
F9 C11 F8 108.6(2) . . ?
F7 C11 F8 107.4(2) . . ?
F9 C11 C9 111.1(2) . . ?
F7 C11 C9 111.7(2) . . ?
F8 C11 C9 109.5(2) . . ?
F10 C12 F12 108.0(2) . . ?
F10 C12 F11 108.0(2) . . ?
F12 C12 F11 107.5(2) . . ?
F10 C12 C10 109.9(2) . . ?
F12 C12 C10 114.6(2) . . ?
F11 C12 C10 108.6(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
Ag N9 2.289(2) 3_655 ?
Ag N2 2.400(2) . ?
Ag N5 2.428(2) . ?
Ag N8 2.471(2) . ?
N1 C2 1.353(3) . ?
N1 N2 1.371(3) . ?
N1 B 1.544(3) . ?
N2 C1 1.311(3) . ?
N3 C2 1.322(3) . ?
N3 C1 1.338(4) . ?
N4 C6 1.344(3) . ?
N4 N5 1.369(3) . ?
N4 B 1.562(3) . ?
N5 C5 1.316(3) . ?
N6 C6 1.325(3) . ?
N6 C5 1.339(4) . ?
N7 C10 1.344(3) . ?
N7 N8 1.376(3) . ?
N7 B 1.566(3) . ?
N8 C9 1.316(3) . ?
N9 C10 1.326(3) . ?
N9 C9 1.349(3) . ?
N9 Ag 2.289(2) 3_645 ?
B H 1.01(3) . ?
C1 C3 1.510(4) . ?
C2 C4 1.503(4) . ?
C3 F3 1.331(4) . ?
C3 F1 1.332(3) . ?
C3 F2 1.338(3) . ?
C4 F4 1.315(3) . ?
C4 F6 1.326(4) . ?
C4 F5 1.332(3) . ?
C5 C7 1.505(4) . ?
C6 C8 1.511(4) . ?
C7 F15 1.314(4) . ?
C7 F14 1.323(4) . ?
C7 F13 1.334(4) . ?
C8 F16 1.320(3) . ?
C8 F18 1.322(3) . ?
C8 F17 1.322(3) . ?
C9 C11 1.523(3) . ?
C10 C12 1.514(3) . ?
C11 F9 1.319(3) . ?
C11 F7 1.320(3) . ?
C11 F8 1.334(3) . ?
C12 F10 1.318(3) . ?
C12 F12 1.319(3) . ?
C12 F11 1.334(3) . ?
