#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:23:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180076 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/22/7052289.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_7052289
loop_
_publ_author_name
'Kara, Hulya'
'Adams, Christopher J.'
'Orpen, A. Guy'
'Podesta, Thomas J.'
_publ_section_title
;
 Pyridinium boronic acid salts in crystal synthesis
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1461
_journal_paper_doi               10.1039/b604729g
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C14 H18 B2 N2 O10 Pt S4'
_chemical_formula_weight         719.25
_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                94.419(2)
_cell_angle_beta                 96.480(2)
_cell_angle_gamma                92.585(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4202(8)
_cell_length_b                   7.4598(8)
_cell_length_c                   20.396(2)
_cell_measurement_reflns_used    4480
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.349
_cell_measurement_theta_min      2.7425
_cell_volume                     1116.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11507
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.712
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.902
_refine_diff_density_min         -2.341
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0274P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                4240
_reflns_number_total             5057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604729g.txt
_cod_data_source_block           4
_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 2.4.1 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      P-1
_cod_database_code               7052289
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
Pt1 Pt -0.00102(3) 0.01126(3) 0.243290(10) 0.01660(8) Uani 1 1 d . . .
S1 S -0.0588(2) -0.02598(18) 0.34990(7) 0.0214(3) Uani 1 1 d . . .
C1 C -0.1193(8) 0.1808(8) 0.3800(3) 0.0214(12) Uani 1 1 d . . .
O1 O -0.1557(6) 0.2128(6) 0.43666(19) 0.0282(10) Uani 1 1 d . . .
S2 S -0.0970(2) 0.29787(18) 0.25301(7) 0.0223(3) Uani 1 1 d . . .
C2 C -0.1299(8) 0.3365(7) 0.3347(3) 0.0195(12) Uani 1 1 d . . .
O2 O -0.1702(6) 0.4831(5) 0.35902(19) 0.0277(10) Uani 1 1 d . . .
S3 S 0.0956(2) -0.27513(19) 0.23443(7) 0.0224(3) Uani 1 1 d . . .
C3 C 0.1342(8) -0.3126(8) 0.1539(3) 0.0212(12) Uani 1 1 d . . .
O3 O 0.1786(6) -0.4582(6) 0.1295(2) 0.0285(10) Uani 1 1 d . . .
S4 S 0.0536(2) 0.04645(18) 0.13628(7) 0.0216(3) Uani 1 1 d . . .
C4 C 0.1207(8) -0.1592(8) 0.1072(3) 0.0214(12) Uani 1 1 d . . .
O4 O 0.1593(7) -0.1921(6) 0.0509(2) 0.0328(11) Uani 1 1 d . . .
N1 N 0.7610(7) 0.5487(7) 0.4930(2) 0.0238(11) Uani 1 1 d . . .
H1A H 0.7953 0.4685 0.4636 0.029 Uiso 1 1 calc R . .
C5 C 0.7166(9) 0.4950(8) 0.5503(3) 0.0284(14) Uani 1 1 d . . .
H5A H 0.7248 0.3725 0.5595 0.034 Uiso 1 1 calc R . .
C6 C 0.6589(8) 0.6185(8) 0.5960(3) 0.0230(13) Uani 1 1 d . . .
H6B H 0.6259 0.5801 0.6366 0.028 Uiso 1 1 calc R . .
C7 C 0.6481(8) 0.7983(8) 0.5836(3) 0.0206(12) Uani 1 1 d . . .
C8 C 0.7007(8) 0.8474(8) 0.5233(3) 0.0244(13) Uani 1 1 d . . .
H8A H 0.6984 0.9696 0.5134 0.029 Uiso 1 1 calc R . .
C9 C 0.7550(8) 0.7211(8) 0.4789(3) 0.0262(14) Uani 1 1 d . . .
H9A H 0.7888 0.7552 0.4379 0.031 Uiso 1 1 calc R . .
B1 B 0.5828(9) 0.9400(9) 0.6368(3) 0.0199(14) Uani 1 1 d . . .
O5 O 0.5341(6) 0.8711(6) 0.6919(2) 0.0250(10) Uani 1 1 d . . .
H5C H 0.506(10) 0.916(10) 0.718(3) 0.030 Uiso 1 1 d . . .
O6 O 0.5747(6) 1.1138(6) 0.6226(2) 0.0246(9) Uani 1 1 d . . .
H6C H 0.547(9) 1.183(9) 0.651(3) 0.030 Uiso 1 1 d . . .
N2 N 0.2477(7) 0.4726(7) 0.9946(2) 0.0236(11) Uani 1 1 d . . .
H2A H 0.2166 0.5562 1.0234 0.028 Uiso 1 1 calc R . .
C10 C 0.2631(8) 0.3045(8) 1.0125(3) 0.0224(13) Uani 1 1 d . . .
H10A H 0.2359 0.2760 1.0550 0.027 Uiso 1 1 calc R . .
C11 C 0.3182(8) 0.1739(8) 0.9695(3) 0.0231(13) Uani 1 1 d . . .
H11A H 0.3321 0.0554 0.9827 0.028 Uiso 1 1 calc R . .
C12 C 0.3542(7) 0.2136(7) 0.9061(3) 0.0182(12) Uani 1 1 d . . .
C13 C 0.3323(8) 0.3888(8) 0.8899(3) 0.0228(13) Uani 1 1 d . . .
H13A H 0.3553 0.4204 0.8473 0.027 Uiso 1 1 calc R . .
C14 C 0.2782(8) 0.5180(8) 0.9341(3) 0.0250(14) Uani 1 1 d . . .
H14A H 0.2625 0.6374 0.9222 0.030 Uiso 1 1 calc R . .
B2 B 0.4189(9) 0.0586(8) 0.8571(3) 0.0184(13) Uani 1 1 d . . .
O7 O 0.4623(6) 0.0890(6) 0.7962(2) 0.0219(10) Uani 1 1 d . . .
H7C H 0.453(10) 0.154(9) 0.781(4) 0.026 Uiso 1 1 d . . .
O8 O 0.4439(6) -0.1031(6) 0.8806(2) 0.0257(10) Uani 1 1 d . . .
H2C H 0.479(10) -0.155(10) 0.857(4) 0.031 Uiso 1 1 d . . .
O9 O 0.4308(7) 0.3501(6) 0.7165(2) 0.0273(11) Uani 1 1 d . . .
H4C H 0.354(10) 0.390(10) 0.693(4) 0.033 Uiso 1 1 d . . .
H4D H 0.473(10) 0.424(11) 0.735(3) 0.033 Uiso 1 1 d . . .
O10 O 0.4045(7) 0.3521(6) 0.2075(2) 0.0277(10) Uani 1 1 d . . .
H10C H 0.332(10) 0.412(10) 0.191(4) 0.033 Uiso 1 1 d . . .
H10D H 0.374(9) 0.309(10) 0.234(3) 0.033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
S3 Pt1 S2 179.56(5) . . ?
S3 Pt1 S4 90.17(5) . . ?
S2 Pt1 S4 90.22(5) . . ?
S3 Pt1 S1 89.67(5) . . ?
S2 Pt1 S1 89.94(5) . . ?
S4 Pt1 S1 179.33(6) . . ?
C1 S1 Pt1 104.98(19) . . ?
O1 C1 C2 117.1(5) . . ?
O1 C1 S1 123.3(4) . . ?
C2 C1 S1 119.6(4) . . ?
C2 S2 Pt1 105.0(2) . . ?
O2 C2 C1 117.1(5) . . ?
O2 C2 S2 123.0(4) . . ?
C1 C2 S2 119.8(4) . . ?
C3 S3 Pt1 104.9(2) . . ?
O3 C3 C4 115.8(5) . . ?
O3 C3 S3 123.7(4) . . ?
C4 C3 S3 120.5(4) . . ?
C4 S4 Pt1 104.95(19) . . ?
O4 C4 C3 117.4(5) . . ?
O4 C4 S4 123.5(4) . . ?
C3 C4 S4 119.1(4) . . ?
C5 N1 C9 121.9(5) . . ?
N1 C5 C6 119.5(5) . . ?
C5 C6 C7 120.9(5) . . ?
C6 C7 C8 117.0(5) . . ?
C6 C7 B1 120.5(5) . . ?
C8 C7 B1 122.5(5) . . ?
C9 C8 C7 120.5(5) . . ?
N1 C9 C8 120.1(5) . . ?
O5 B1 O6 126.2(5) . . ?
O5 B1 C7 115.3(5) . . ?
O6 B1 C7 118.4(5) . . ?
C10 N2 C14 122.2(5) . . ?
N2 C10 C11 119.9(5) . . ?
C10 C11 C12 120.4(5) . . ?
C13 C12 C11 117.0(5) . . ?
C13 C12 B2 123.7(5) . . ?
C11 C12 B2 119.3(5) . . ?
C14 C13 C12 121.5(5) . . ?
N2 C14 C13 118.9(5) . . ?
O8 B2 O7 120.1(5) . . ?
O8 B2 C12 117.3(5) . . ?
O7 B2 C12 122.4(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
Pt1 S3 2.2847(14) . ?
Pt1 S2 2.2851(14) . ?
Pt1 S4 2.2968(13) . ?
Pt1 S1 2.2981(13) . ?
S1 C1 1.714(6) . ?
C1 O1 1.224(7) . ?
C1 C2 1.538(7) . ?
S2 C2 1.715(5) . ?
C2 O2 1.230(7) . ?
S3 C3 1.703(6) . ?
C3 O3 1.234(7) . ?
C3 C4 1.543(8) . ?
S4 C4 1.717(6) . ?
C4 O4 1.225(6) . ?
N1 C5 1.335(7) . ?
N1 C9 1.341(8) . ?
C5 C6 1.376(8) . ?
C6 C7 1.389(8) . ?
C7 C8 1.401(7) . ?
C7 B1 1.587(8) . ?
C8 C9 1.363(8) . ?
B1 O5 1.350(7) . ?
B1 O6 1.353(7) . ?
N2 C10 1.339(7) . ?
N2 C14 1.345(7) . ?
C10 C11 1.368(8) . ?
C11 C12 1.401(7) . ?
C12 C13 1.384(8) . ?
C12 B2 1.596(8) . ?
C13 C14 1.374(8) . ?
B2 O8 1.345(8) . ?
B2 O7 1.350(7) . ?
