#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:24:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179629 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/93/4509338.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4509338
loop_
_publ_author_name
'Santillan, Guillermo A.'
'Carrano, Carl J.'
_publ_section_title
;
 Self-Assembly of Silver(I) Coordination Polymers Formed through Hydrogen
 Bonding with Ditopic Heteroscorpionate Ligands
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1590
_journal_paper_doi               10.1021/cg801256h
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C20 H22 Ag B F4 N5 O2'
_chemical_formula_weight         559.11
_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                107.631(4)
_cell_angle_beta                 90.375(5)
_cell_angle_gamma                92.876(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1023(8)
_cell_length_b                   10.9760(9)
_cell_length_c                   11.3498(9)
_cell_measurement_reflns_used    6041
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      22.92
_cell_measurement_theta_min      2.73
_cell_volume                     1197.56(17)
_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      240(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  '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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14025
_diffrn_reflns_theta_full        23.09
_diffrn_reflns_theta_max         23.09
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.9155
_exptl_absorpt_correction_T_min  0.7744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0396
_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)+(0.0704P)²+1.1625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                2817
_reflns_number_total             3322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801256hsup1.cif
_cod_data_source_block           gs65a
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509338
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
Ag1 Ag 0.38262(4) 0.28920(4) 0.53526(3) 0.06708(19) Uani 1 1 d .
N1 N 0.2876(4) 0.0919(3) 0.4230(3) 0.0498(9) Uani 1 1 d .
N2 N 0.2170(3) 0.0830(3) 0.3184(3) 0.0422(8) Uani 1 1 d .
N3 N 0.2520(4) 0.3737(3) 0.4232(3) 0.0502(9) Uani 1 1 d .
N4 N 0.1938(3) 0.2985(3) 0.3149(3) 0.0444(8) Uani 1 1 d .
N5 N 0.5412(5) 0.3265(4) 0.6687(4) 0.0761(12) Uani 1 1 d .
O1 O 0.6055(3) -0.1380(4) 0.1252(3) 0.0704(9) Uani 1 1 d .
O2 O 0.7673(3) -0.0416(4) 0.0488(3) 0.0843(12) Uani 1 1 d .
C1 C 0.0431(6) -0.0541(6) 0.1742(6) 0.095(2) Uani 1 1 d .
H1A H 0.0606 0.0070 0.1291 0.143 Uiso 1 1 calc R
H1B H -0.0490 -0.0527 0.1976 0.143 Uiso 1 1 calc R
H1C H 0.0614 -0.1393 0.1221 0.143 Uiso 1 1 calc R
C2 C 0.1308(4) -0.0192(4) 0.2885(4) 0.0560(11) Uani 1 1 d .
C3 C 0.1449(6) -0.0771(5) 0.3776(5) 0.0732(14) Uani 1 1 d .
H3A H 0.0977 -0.1512 0.3828 0.088 Uiso 1 1 calc R
C4 C 0.2429(5) -0.0052(4) 0.4598(4) 0.0620(12) Uani 1 1 d .
C5 C 0.2986(8) -0.0267(6) 0.5731(5) 0.095(2) Uani 1 1 d .
H5A H 0.3666 0.0398 0.6102 0.143 Uiso 1 1 calc R
H5B H 0.3370 -0.1096 0.5514 0.143 Uiso 1 1 calc R
H5C H 0.2285 -0.0242 0.6317 0.143 Uiso 1 1 calc R
C6 C 0.0306(5) 0.3062(5) 0.1517(5) 0.0713(14) Uani 1 1 d .
H6A H 0.0557 0.2189 0.1147 0.107 Uiso 1 1 calc R
H6B H 0.0505 0.3557 0.0956 0.107 Uiso 1 1 calc R
H6C H -0.0636 0.3062 0.1675 0.107 Uiso 1 1 calc R
C7 C 0.1062(4) 0.3642(4) 0.2702(4) 0.0505(10) Uani 1 1 d .
C8 C 0.1068(5) 0.4834(4) 0.3551(5) 0.0616(12) Uani 1 1 d .
H8A H 0.0554 0.5512 0.3513 0.074 Uiso 1 1 calc R
C9 C 0.1972(5) 0.4852(4) 0.4475(4) 0.0541(11) Uani 1 1 d .
C10 C 0.2381(6) 0.5911(5) 0.5622(5) 0.0798(16) Uani 1 1 d .
H10A H 0.3039 0.5616 0.6084 0.120 Uiso 1 1 calc R
H10B H 0.1614 0.6165 0.6129 0.120 Uiso 1 1 calc R
H10C H 0.2757 0.6638 0.5396 0.120 Uiso 1 1 calc R
C11 C 0.2432(4) 0.1749(4) 0.2513(3) 0.0400(9) Uani 1 1 d .
H11A H 0.1918 0.1422 0.1724 0.048 Uiso 1 1 calc R
C12 C 0.3865(4) 0.1842(4) 0.2172(3) 0.0411(9) Uani 1 1 d .
C13 C 0.4427(5) 0.2960(4) 0.2036(4) 0.0546(11) Uani 1 1 d .
H13A H 0.3945 0.3703 0.2253 0.065 Uiso 1 1 calc R
C14 C 0.5680(5) 0.3005(5) 0.1588(5) 0.0692(14) Uani 1 1 d .
H14A H 0.6052 0.3777 0.1507 0.083 Uiso 1 1 calc R
C15 C 0.6390(5) 0.1928(6) 0.1260(4) 0.0640(13) Uani 1 1 d .
H15A H 0.7247 0.1963 0.0949 0.077 Uiso 1 1 calc R
C16 C 0.5852(4) 0.0777(5) 0.1383(4) 0.0518(11) Uani 1 1 d .
C17 C 0.4595(4) 0.0751(4) 0.1854(3) 0.0430(9) Uani 1 1 d .
H17A H 0.4229 -0.0012 0.1961 0.052 Uiso 1 1 calc R
C18 C 0.6610(5) -0.0381(6) 0.0998(4) 0.0622(13) Uani 1 1 d .
C19 C 0.6110(6) 0.3396(5) 0.7490(5) 0.0696(13) Uani 1 1 d .
C20 C 0.7014(7) 0.3567(7) 0.8532(6) 0.098(2) Uani 1 1 d .
H20A H 0.7918 0.3658 0.8275 0.118 Uiso 1 1 calc R
H20B H 0.6920 0.2827 0.8830 0.118 Uiso 1 1 calc R
H20C H 0.6810 0.4329 0.9190 0.118 Uiso 1 1 calc R
B1 B -0.1775(6) 0.6298(5) 0.1726(6) 0.0617(14) Uani 1 1 d .
F1 F -0.2444(5) 0.6616(4) 0.0819(4) 0.1312(17) Uani 1 1 d .
F2 F -0.1980(6) 0.7232(6) 0.2773(4) 0.175(2) Uani 1 1 d .
F3 F -0.0465(4) 0.6345(4) 0.1500(5) 0.1280(15) Uani 1 1 d .
F4 F -0.2113(5) 0.5164(5) 0.1736(8) 0.210(4) Uani 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'
Ag Ag -0.8971 1.1015 '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'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N5 Ag1 N3 145.56(15)
N5 Ag1 N1 127.29(15)
N3 Ag1 N1 86.84(12)
C4 N1 N2 105.7(3)
C4 N1 Ag1 130.3(3)
N2 N1 Ag1 118.6(2)
C2 N2 N1 111.6(3)
C2 N2 C11 128.1(3)
N1 N2 C11 120.3(3)
C9 N3 N4 105.7(3)
C9 N3 Ag1 132.8(3)
N4 N3 Ag1 120.6(2)
C7 N4 N3 111.0(3)
C7 N4 C11 127.2(3)
N3 N4 C11 120.8(3)
C19 N5 Ag1 169.6(5)
C2 C1 H1A 109.5
C2 C1 H1B 109.5
H1A C1 H1B 109.5
C2 C1 H1C 109.5
H1A C1 H1C 109.5
H1B C1 H1C 109.5
N2 C2 C3 106.2(4)
N2 C2 C1 122.6(4)
C3 C2 C1 131.2(4)
C2 C3 C4 106.6(4)
C2 C3 H3A 126.7
C4 C3 H3A 126.7
N1 C4 C3 109.9(4)
N1 C4 C5 120.9(5)
C3 C4 C5 129.1(5)
C4 C5 H5A 109.5
C4 C5 H5B 109.5
H5A C5 H5B 109.5
C4 C5 H5C 109.5
H5A C5 H5C 109.5
H5B C5 H5C 109.5
C7 C6 H6A 109.5
C7 C6 H6B 109.5
H6A C6 H6B 109.5
C7 C6 H6C 109.5
H6A C6 H6C 109.5
H6B C6 H6C 109.5
N4 C7 C8 105.8(4)
N4 C7 C6 122.4(4)
C8 C7 C6 131.8(4)
C7 C8 C9 107.0(4)
C7 C8 H8A 126.5
C9 C8 H8A 126.5
N3 C9 C8 110.4(4)
N3 C9 C10 119.8(4)
C8 C9 C10 129.8(4)
C9 C10 H10A 109.5
C9 C10 H10B 109.5
H10A C10 H10B 109.5
C9 C10 H10C 109.5
H10A C10 H10C 109.5
H10B C10 H10C 109.5
N4 C11 N2 111.9(3)
N4 C11 C12 112.4(3)
N2 C11 C12 113.0(3)
N4 C11 H11A 106.3
N2 C11 H11A 106.3
C12 C11 H11A 106.3
C13 C12 C17 118.9(4)
C13 C12 C11 120.9(4)
C17 C12 C11 119.8(3)
C14 C13 C12 121.0(5)
C14 C13 H13A 119.5
C12 C13 H13A 119.5
C15 C14 C13 120.1(5)
C15 C14 H14A 120.0
C13 C14 H14A 120.0
C14 C15 C16 120.5(4)
C14 C15 H15A 119.8
C16 C15 H15A 119.8
C17 C16 C15 118.8(4)
C17 C16 C18 121.3(4)
C15 C16 C18 120.0(4)
C16 C17 C12 120.8(4)
C16 C17 H17A 119.6
C12 C17 H17A 119.6
O2 C18 O1 122.5(5)
O2 C18 C16 122.8(5)
O1 C18 C16 114.7(4)
N5 C19 C20 179.9(9)
C19 C20 H20A 109.5
C19 C20 H20B 109.5
H20A C20 H20B 109.5
C19 C20 H20C 109.5
H20A C20 H20C 109.5
H20B C20 H20C 109.5
F4 B1 F2 115.7(7)
F4 B1 F3 108.0(5)
F2 B1 F3 107.5(6)
F4 B1 F1 111.5(6)
F2 B1 F1 105.5(5)
F3 B1 F1 108.4(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ag1 N5 2.134(4)
Ag1 N3 2.244(3)
Ag1 N1 2.310(3)
N1 C4 1.319(6)
N1 N2 1.356(5)
N2 C2 1.342(5)
N2 C11 1.452(5)
N3 C9 1.321(5)
N3 N4 1.366(5)
N4 C7 1.356(5)
N4 C11 1.445(5)
N5 C19 1.119(6)
O1 C18 1.316(6)
O2 C18 1.220(6)
C1 C2 1.504(7)
C1 H1A 0.9700
C1 H1B 0.9700
C1 H1C 0.9700
C2 C3 1.359(7)
C3 C4 1.392(7)
C3 H3A 0.9400
C4 C5 1.488(7)
C5 H5A 0.9700
C5 H5B 0.9700
C5 H5C 0.9700
C6 C7 1.489(6)
C6 H6A 0.9700
C6 H6B 0.9700
C6 H6C 0.9700
C7 C8 1.370(6)
C8 C9 1.381(7)
C8 H8A 0.9400
C9 C10 1.499(7)
C10 H10A 0.9700
C10 H10B 0.9700
C10 H10C 0.9700
C11 C12 1.508(6)
C11 H11A 0.9900
C12 C13 1.378(6)
C12 C17 1.392(6)
C13 C14 1.371(7)
C13 H13A 0.9400
C14 C15 1.369(8)
C14 H14A 0.9400
C15 C16 1.397(7)
C15 H15A 0.9400
C16 C17 1.383(6)
C16 C18 1.470(7)
C17 H17A 0.9400
C19 C20 1.450(8)
C20 H20A 0.9700
C20 H20B 0.9700
C20 H20C 0.9700
B1 F4 1.278(7)
B1 F2 1.338(8)
B1 F3 1.351(7)
B1 F1 1.368(7)
