#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:14:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179833 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/29/7012994.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_7012994
loop_
_publ_author_name
'Henderson, William'
'Evans, Cameron'
'Nicholson, Brian K.'
'Fawcett, John'
_publ_section_title
;
 Coordination isomerism in salicylhydroxamate complexes of platinum(ii)
 and palladium(ii)
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2691
_journal_paper_doi               10.1039/b303367h
_journal_year                    2003
_chemical_formula_sum            'C31 H27 N2 O3 Pt Sb'
_chemical_formula_weight         792.39
_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                106.725(19)
_cell_angle_beta                 100.613(15)
_cell_angle_gamma                102.365(19)
_cell_formula_units_Z            2
_cell_length_a                   10.0243(11)
_cell_length_b                   10.6353(9)
_cell_length_c                   14.590(3)
_cell_measurement_reflns_used    43
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      5.35
_cell_volume                     1404.0(4)
_computing_cell_refinement       'XSCANS (Fait, 1991)'
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        'XSCANS (Fait, 1991)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Siemens P4 diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8032
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 1000
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.973
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
189 psi-scan data employed, merging R=0.136 before absorption 
correction 
and 0.033 after correction (XEMP; SHELXL-97)'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.399
_refine_diff_density_min         -2.709
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0580P)²+2.4517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                6743
_reflns_number_total             7628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303367h.txt
_cod_data_source_block           9949
_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_cell_volume        1404.0(3)
_cod_original_sg_symbol_H-M      P(-)1
_cod_database_code               7012994
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 0.817239(18) 0.861556(18) 0.542739(14) 0.02266(6) Uani 1 1 d . . .
Sb1 Sb 0.92041(3) 0.91486(3) 0.72424(2) 0.02401(8) Uani 1 1 d . . .
O1 O 0.9177(5) 0.6491(4) 0.5923(3) 0.0373(9) Uani 1 1 d . . .
H1 H 0.9650 0.5964 0.5764 0.056 Uiso 1 1 calc R . .
O2 O 0.8757(5) 0.4796(4) 0.4177(3) 0.0412(10) Uani 1 1 d . . .
O3 O 0.7339(4) 0.8303(4) 0.3998(3) 0.0322(8) Uani 1 1 d . . .
N1 N 0.8623(5) 0.6849(5) 0.5096(3) 0.0300(9) Uani 1 1 d . . .
N2 N 0.7586(4) 1.0387(4) 0.5640(3) 0.0253(8) Uani 1 1 d . . .
C1 C 0.8428(5) 0.5891(5) 0.4222(4) 0.0288(10) Uani 1 1 d . . .
C2 C 0.7825(5) 0.6117(5) 0.3297(4) 0.0275(10) Uani 1 1 d . . .
C3 C 0.7727(6) 0.5099(6) 0.2407(5) 0.0363(12) Uani 1 1 d . . .
H3A H 0.8072 0.4363 0.2438 0.044 Uiso 1 1 calc R . .
C4 C 0.7144(7) 0.5139(7) 0.1493(4) 0.0433(14) Uani 1 1 d . . .
H4A H 0.7106 0.4453 0.0916 0.052 Uiso 1 1 calc R . .
C5 C 0.6608(7) 0.6232(7) 0.1445(5) 0.0426(14) Uani 1 1 d . . .
H5A H 0.6187 0.6264 0.0832 0.051 Uiso 1 1 calc R . .
C6 C 0.6699(6) 0.7262(6) 0.2298(4) 0.0370(12) Uani 1 1 d . . .
H6A H 0.6341 0.7985 0.2251 0.044 Uiso 1 1 calc R . .
C7 C 0.7321(5) 0.7252(5) 0.3245(4) 0.0274(10) Uani 1 1 d . . .
C8 C 0.8179(6) 1.1313(6) 0.5266(5) 0.0357(12) Uani 1 1 d . . .
H8A H 0.8925 1.1186 0.4988 0.043 Uiso 1 1 calc R . .
C9 C 0.7719(7) 1.2443(7) 0.5283(5) 0.0437(14) Uani 1 1 d . . .
H9A H 0.8175 1.3086 0.5042 0.052 Uiso 1 1 calc R . .
C10 C 0.6571(6) 1.2628(6) 0.5661(5) 0.0397(13) Uani 1 1 d . . .
C11 C 0.5977(6) 1.1669(6) 0.6034(5) 0.0381(13) Uani 1 1 d . . .
H11A H 0.5207 1.1754 0.6293 0.046 Uiso 1 1 calc R . .
C12 C 0.6514(6) 1.0575(6) 0.6031(4) 0.0337(11) Uani 1 1 d . . .
H12A H 0.6116 0.9952 0.6309 0.040 Uiso 1 1 calc R . .
C10A C 0.5994(9) 1.3816(8) 0.5613(7) 0.066(2) Uani 1 1 d . . .
H10A H 0.5209 1.3793 0.5904 0.099 Uiso 1 1 calc R . .
H10B H 0.5685 1.3749 0.4933 0.099 Uiso 1 1 calc R . .
H10C H 0.6722 1.4661 0.5971 0.099 Uiso 1 1 calc R . .
C13 C 0.8957(5) 1.1010(5) 0.8140(4) 0.0282(10) Uani 1 1 d . . .
C14 C 0.8219(6) 1.1016(6) 0.8857(5) 0.0374(12) Uani 1 1 d . . .
H14A H 0.7880 1.0208 0.8974 0.045 Uiso 1 1 calc R . .
C15 C 0.7980(8) 1.2207(7) 0.9397(6) 0.0498(17) Uani 1 1 d . . .
H15A H 0.7497 1.2199 0.9883 0.060 Uiso 1 1 calc R . .
C16 C 0.8452(7) 1.3399(6) 0.9220(6) 0.0505(17) Uani 1 1 d . . .
H16A H 0.8281 1.4197 0.9581 0.061 Uiso 1 1 calc R . .
C17 C 0.9188(7) 1.3422(6) 0.8499(5) 0.0422(14) Uani 1 1 d . . .
H17A H 0.9498 1.4230 0.8374 0.051 Uiso 1 1 calc R . .
C18 C 0.9458(6) 1.2238(6) 0.7968(4) 0.0330(11) Uani 1 1 d . . .
H18A H 0.9969 1.2256 0.7499 0.040 Uiso 1 1 calc R . .
C19 C 0.8168(6) 0.7803(5) 0.7880(4) 0.0301(10) Uani 1 1 d . . .
C20 C 0.8900(7) 0.7608(6) 0.8705(5) 0.0398(13) Uani 1 1 d . . .
H20A H 0.9868 0.8026 0.8962 0.048 Uiso 1 1 calc R . .
C21 C 0.8187(9) 0.6787(7) 0.9147(5) 0.0511(17) Uani 1 1 d . . .
H21A H 0.8670 0.6675 0.9713 0.061 Uiso 1 1 calc R . .
C22 C 0.6763(9) 0.6138(7) 0.8751(6) 0.059(2) Uani 1 1 d . . .
H22A H 0.6288 0.5577 0.9044 0.070 Uiso 1 1 calc R . .
C23 C 0.6046(7) 0.6313(8) 0.7930(6) 0.0523(17) Uani 1 1 d . . .
H23A H 0.5087 0.5860 0.7662 0.063 Uiso 1 1 calc R . .
C24 C 0.6732(6) 0.7161(7) 0.7491(5) 0.0398(13) Uani 1 1 d . . .
H24A H 0.6232 0.7296 0.6940 0.048 Uiso 1 1 calc R . .
C25 C 1.1374(5) 0.9406(6) 0.7862(4) 0.0310(10) Uani 1 1 d . . .
C26 C 1.2112(6) 0.8611(8) 0.7330(5) 0.0492(16) Uani 1 1 d . . .
H26A H 1.1665 0.7963 0.6704 0.059 Uiso 1 1 calc R . .
C27 C 1.3527(8) 0.8822(9) 0.7767(8) 0.068(2) Uani 1 1 d . . .
H27A H 1.4032 0.8300 0.7428 0.081 Uiso 1 1 calc R . .
C28 C 1.4197(7) 0.9771(9) 0.8677(7) 0.060(2) Uani 1 1 d . . .
H28A H 1.5147 0.9884 0.8952 0.072 Uiso 1 1 calc R . .
C29 C 1.3483(7) 1.0569(8) 0.9197(6) 0.0542(18) Uani 1 1 d . . .
H29A H 1.3948 1.1225 0.9816 0.065 Uiso 1 1 calc R . .
C30 C 1.2044(6) 1.0379(6) 0.8781(5) 0.0386(12) Uani 1 1 d . . .
H30A H 1.1548 1.0908 0.9124 0.046 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
N1 Pt1 O3 91.78(17) . . ?
N1 Pt1 N2 174.66(17) . . ?
O3 Pt1 N2 83.05(16) . . ?
N1 Pt1 Sb1 91.57(13) . . ?
O3 Pt1 Sb1 176.62(10) . . ?
N2 Pt1 Sb1 93.62(12) . . ?
C19 Sb1 C25 102.6(2) . . ?
C19 Sb1 C13 98.8(2) . . ?
C25 Sb1 C13 100.5(2) . . ?
C19 Sb1 Pt1 115.59(15) . . ?
C25 Sb1 Pt1 122.85(15) . . ?
C13 Sb1 Pt1 112.90(15) . . ?
C7 O3 Pt1 125.4(3) . . ?
C1 N1 O1 113.9(4) . . ?
C1 N1 Pt1 130.9(4) . . ?
O1 N1 Pt1 115.1(3) . . ?
C12 N2 C8 118.6(5) . . ?
C12 N2 Pt1 121.9(4) . . ?
C8 N2 Pt1 119.1(3) . . ?
O2 C1 N1 120.6(5) . . ?
O2 C1 C2 119.9(5) . . ?
N1 C1 C2 119.5(5) . . ?
C3 C2 C7 118.3(5) . . ?
C3 C2 C1 116.2(5) . . ?
C7 C2 C1 125.5(5) . . ?
C4 C3 C2 122.9(6) . . ?
C3 C4 C5 118.6(5) . . ?
C6 C5 C4 120.5(6) . . ?
C5 C6 C7 121.7(6) . . ?
O3 C7 C6 115.3(5) . . ?
O3 C7 C2 126.7(5) . . ?
C6 C7 C2 117.9(5) . . ?
N2 C8 C9 121.9(5) . . ?
C8 C9 C10 120.1(6) . . ?
C11 C10 C9 117.0(5) . . ?
C11 C10 C10A 122.7(6) . . ?
C9 C10 C10A 120.2(7) . . ?
C10 C11 C12 120.5(5) . . ?
N2 C12 C11 121.9(5) . . ?
C14 C13 C18 118.9(5) . . ?
C14 C13 Sb1 120.7(4) . . ?
C18 C13 Sb1 120.3(4) . . ?
C15 C14 C13 120.9(6) . . ?
C16 C15 C14 120.2(6) . . ?
C15 C16 C17 120.2(6) . . ?
C18 C17 C16 119.9(6) . . ?
C17 C18 C13 119.9(5) . . ?
C20 C19 C24 120.0(5) . . ?
C20 C19 Sb1 120.6(4) . . ?
C24 C19 Sb1 119.4(4) . . ?
C19 C20 C21 119.7(6) . . ?
C22 C21 C20 120.1(7) . . ?
C23 C22 C21 120.2(6) . . ?
C22 C23 C24 120.7(6) . . ?
C19 C24 C23 119.2(6) . . ?
C30 C25 C26 120.9(5) . . ?
C30 C25 Sb1 118.9(4) . . ?
C26 C25 Sb1 120.2(4) . . ?
C27 C26 C25 117.9(7) . . ?
C28 C27 C26 121.8(7) . . ?
C27 C28 C29 120.6(6) . . ?
C28 C29 C30 119.3(7) . . ?
C25 C30 C29 119.6(6) . . ?
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 N1 1.972(4) . ?
Pt1 O3 1.999(4) . ?
Pt1 N2 2.049(4) . ?
Pt1 Sb1 2.5060(7) . ?
Sb1 C19 2.117(6) . ?
Sb1 C25 2.122(5) . ?
Sb1 C13 2.129(5) . ?
O1 N1 1.421(6) . ?
O2 C1 1.263(6) . ?
O3 C7 1.317(6) . ?
N1 C1 1.333(7) . ?
N2 C12 1.331(6) . ?
N2 C8 1.341(7) . ?
C1 C2 1.481(8) . ?
C2 C3 1.403(7) . ?
C2 C7 1.420(7) . ?
C3 C4 1.371(9) . ?
C4 C5 1.394(10) . ?
C5 C6 1.375(8) . ?
C6 C7 1.412(8) . ?
C8 C9 1.372(8) . ?
C9 C10 1.391(9) . ?
C10 C11 1.367(9) . ?
C10 C10A 1.511(8) . ?
C11 C12 1.382(7) . ?
C13 C14 1.387(7) . ?
C13 C18 1.405(8) . ?
C14 C15 1.381(8) . ?
C15 C16 1.370(10) . ?
C16 C17 1.394(9) . ?
C17 C18 1.385(8) . ?
C19 C20 1.383(8) . ?
C19 C24 1.384(8) . ?
C20 C21 1.384(9) . ?
C21 C22 1.376(11) . ?
C22 C23 1.361(11) . ?
C23 C24 1.388(9) . ?
C25 C30 1.375(8) . ?
C25 C26 1.401(8) . ?
C26 C27 1.385(9) . ?
C27 C28 1.357(12) . ?
C28 C29 1.377(12) . ?
C29 C30 1.404(8) . ?
