#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:27:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179111 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/73/4307370.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_4307370
loop_
_publ_author_name
'Yong Ji'
'Rui Zhang'
'Yu-Jia Li'
'Yi-Zhi Li'
'Jing-Lin Zuo'
'Xiao-Zeng You'
_publ_section_title
;
Syntheses, Structures, and Electrochemical Properties of Platinum(II)
Complexes Containing Di-tert-butylbipyridine and Crown Ether Annelated
Dithiolate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              866
_journal_page_last               873
_journal_paper_doi               10.1021/ic061882r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C64 H86 N4 O9 Pt2 S16'
_chemical_formula_weight         1958.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 99.236(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   40.239(11)
_cell_length_b                   13.491(4)
_cell_length_c                   8.126(2)
_cell_measurement_reflns_used    5644
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.74
_cell_volume                     4354(2)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11830
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    3.641
_exptl_absorpt_correction_T_max  0.42
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.855
_refine_diff_density_min         -1.896
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0494
_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)+(0.04P)²+0.22P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                3657
_reflns_number_total             4471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061882rsi20060930_032711.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               4307370
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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
C1 C 1.00816(12) 0.6954(4) 0.7678(8) 0.0470(14) Uani 1 1 d . . .
H1 H 0.9897 0.7269 0.7056 0.056 Uiso 1 1 calc R . .
C2 C 1.03321(13) 0.7518(5) 0.8498(7) 0.0499(14) Uani 1 1 d . . .
H2 H 1.0314 0.8203 0.8404 0.060 Uiso 1 1 calc R . .
C3 C 1.06034(11) 0.7140(4) 0.9432(6) 0.0354(11) Uani 1 1 d . . .
C4 C 1.06199(12) 0.6113(4) 0.9484(6) 0.0405(12) Uani 1 1 d . . .
H4 H 1.0805 0.5798 1.0093 0.049 Uiso 1 1 calc R . .
C5 C 1.03539(13) 0.5553(4) 0.8610(7) 0.0445(13) Uani 1 1 d . . .
C6 C 1.08699(14) 0.7783(4) 1.0419(7) 0.0457(13) Uani 1 1 d . . .
C7 C 1.07102(13) 0.8654(4) 1.1162(7) 0.0421(12) Uani 1 1 d . . .
H7A H 1.0631 0.8448 1.2163 0.063 Uiso 1 1 calc R . .
H7B H 1.0524 0.8894 1.0376 0.063 Uiso 1 1 calc R . .
H7C H 1.0874 0.9172 1.1420 0.063 Uiso 1 1 calc R . .
C8 C 1.10784(14) 0.8146(4) 0.9101(8) 0.0496(14) Uani 1 1 d . . .
H8A H 1.1237 0.7643 0.8915 0.074 Uiso 1 1 calc R . .
H8B H 1.1197 0.8739 0.9492 0.074 Uiso 1 1 calc R . .
H8C H 1.0931 0.8283 0.8077 0.074 Uiso 1 1 calc R . .
C9 C 1.10816(14) 0.7195(4) 1.1798(7) 0.0467(13) Uani 1 1 d . . .
H9A H 1.0958 0.6623 1.2058 0.056 Uiso 1 1 calc R . .
H9C H 1.1134 0.7603 1.2772 0.056 Uiso 1 1 calc R . .
H9B H 1.1286 0.6988 1.1435 0.056 Uiso 1 1 calc R . .
C10 C 0.90513(13) 0.5504(4) 0.4400(7) 0.0503(14) Uani 1 1 d . . .
C11 C 0.8475(2) 0.5000 0.2820(11) 0.051(2) Uani 1 2 d S . .
C12 C 0.81433(17) 0.5000 0.1963(11) 0.051(2) Uani 1 2 d S . .
C13 C 0.75409(14) 0.5487(4) 0.0926(7) 0.0461(13) Uani 1 1 d . . .
C14 C 0.71231(14) 0.6903(5) 0.2275(8) 0.0538(15) Uani 1 1 d . . .
H14A H 0.7332 0.6849 0.3050 0.065 Uiso 1 1 calc R . .
H14B H 0.7094 0.7597 0.1974 0.065 Uiso 1 1 calc R . .
C15 C 0.68404(15) 0.6612(5) 0.3189(8) 0.0554(15) Uani 1 1 d . . .
H15A H 0.6666 0.7107 0.2903 0.067 Uiso 1 1 calc R . .
H15B H 0.6750 0.5996 0.2685 0.067 Uiso 1 1 calc R . .
C16 C 0.65849(15) 0.6304(5) 0.5620(8) 0.0519(14) Uani 1 1 d . . .
H16A H 0.6534 0.6931 0.6107 0.062 Uiso 1 1 calc R . .
H16B H 0.6662 0.5863 0.6545 0.062 Uiso 1 1 calc R . .
C17 C 0.62555(15) 0.5893(4) 0.4769(7) 0.0511(14) Uani 1 1 d . . .
H17A H 0.6084 0.6381 0.4890 0.061 Uiso 1 1 calc R . .
H17B H 0.6269 0.5855 0.3588 0.061 Uiso 1 1 calc R . .
N1 N 1.00862(11) 0.5933(3) 0.7720(6) 0.0457(11) Uani 1 1 d . . .
O1 O 0.68702(10) 0.6483(3) 0.4804(6) 0.0559(10) Uani 1 1 d . . .
O2 O 0.61384(14) 0.5000 0.5213(8) 0.0589(16) Uani 1 2 d S . .
O3 O 0.8352(2) 0.5000 0.8254(12) 0.045(2) Uani 0.60 2 d SP . .
H3B H 0.8285 0.4627 0.7425 0.068 Uiso 0.30 1 d PR . .
H3C H 0.8360 0.4670 0.9151 0.068 Uiso 0.30 1 d PR . .
O4 O 0.7750(3) 0.5000 0.734(2) 0.058(4) Uani 0.40 2 d SP . .
H4D H 0.7929 0.5000 0.6926 0.069 Uiso 0.40 2 d SPR . .
H4A H 0.7793 0.4672 0.8247 0.086 Uiso 0.20 1 d PR . .
O5 O 0.0000 0.0000 0.5000 0.0468(18) Uani 1 4 d S . .
H5A H -0.0074 0.0473 0.4353 0.070 Uiso 0.25 1 d PR . .
H5B H 0.0099 0.0235 0.5920 0.070 Uiso 0.25 1 d PR . .
Pt1 Pt 0.972998(7) 0.5000 0.66072(4) 0.03926(10) Uani 1 2 d S . .
S1 S 0.93684(3) 0.61814(10) 0.54644(18) 0.0425(3) Uani 1 1 d . . .
S2 S 0.87003(3) 0.60827(11) 0.31140(19) 0.0459(3) Uani 1 1 d . . .
S3 S 0.79335(3) 0.60809(11) 0.12892(19) 0.0480(3) Uani 1 1 d . . .
S4 S 0.71723(3) 0.62239(10) 0.04177(19) 0.0466(3) 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'
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'
Pt Pt -1.7033 8.3905 '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'
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
C2 C1 N1 123.0(5) . . ?
C2 C1 H1 118.5 . . ?
N1 C1 H1 118.5 . . ?
C3 C2 C1 123.1(6) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C2 C3 C4 115.6(5) . . ?
C2 C3 C6 122.2(5) . . ?
C4 C3 C6 122.2(5) . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 124.2(5) . . ?
N1 C5 C5 113.2(3) . 6_565 ?
C4 C5 C5 122.5(3) . 6_565 ?
C3 C6 C7 110.4(4) . . ?
C3 C6 C9 111.1(4) . . ?
C7 C6 C9 109.6(4) . . ?
C3 C6 C8 103.5(4) . . ?
C7 C6 C8 110.1(4) . . ?
C9 C6 C8 112.0(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
C10 C10 S1 122.7(2) 6_565 . ?
C10 C10 S2 115.77(19) 6_565 . ?
S1 C10 S2 121.5(3) . . ?
C12 C11 S2 120.6(3) . . ?
C12 C11 S2 120.6(3) . 6_565 ?
S2 C11 S2 116.7(5) . 6_565 ?
C11 C12 S3 122.3(2) . 6_565 ?
C11 C12 S3 122.3(2) . . ?
S3 C12 S3 115.0(4) 6_565 . ?
C13 C13 S3 117.20(19) 6_565 . ?
C13 C13 S4 124.00(18) 6_565 . ?
S3 C13 S4 118.6(3) . . ?
C15 C14 S4 118.2(4) . . ?
C15 C14 H14A 107.8 . . ?
S4 C14 H14A 107.8 . . ?
C15 C14 H14B 107.8 . . ?
S4 C14 H14B 107.8 . . ?
H14A C14 H14B 107.1 . . ?
O1 C15 C14 125.0(5) . . ?
O1 C15 H15A 106.1 . . ?
C14 C15 H15A 106.1 . . ?
O1 C15 H15B 106.1 . . ?
C14 C15 H15B 106.1 . . ?
H15A C15 H15B 106.3 . . ?
O1 C16 C17 124.2(5) . . ?
O1 C16 H16A 106.3 . . ?
C17 C16 H16A 106.3 . . ?
O1 C16 H16B 106.3 . . ?
C17 C16 H16B 106.3 . . ?
H16A C16 H16B 106.4 . . ?
O2 C17 C16 121.5(5) . . ?
O2 C17 H17A 107.0 . . ?
C16 C17 H17A 107.0 . . ?
O2 C17 H17B 107.0 . . ?
C16 C17 H17B 107.0 . . ?
H17A C17 H17B 106.7 . . ?
C5 N1 C1 114.5(5) . . ?
C5 N1 Pt1 118.0(4) . . ?
C1 N1 Pt1 127.5(3) . . ?
C15 O1 C16 122.3(5) . . ?
C17 O2 C17 124.2(7) . 6_565 ?
H3B O3 H3C 109.5 . . ?
H4D O4 H4A 106.2 . . ?
H5A O5 H5B 109.5 . . ?
N1 Pt1 N1 77.5(2) . 6_565 ?
N1 Pt1 S1 173.80(13) . 6_565 ?
N1 Pt1 S1 96.25(13) 6_565 6_565 ?
N1 Pt1 S1 96.25(13) . . ?
N1 Pt1 S1 173.80(13) 6_565 . ?
S1 Pt1 S1 89.94(7) 6_565 . ?
C10 S1 Pt1 102.3(2) . . ?
C11 S2 C10 93.5(3) . . ?
C12 S3 C13 92.8(3) . . ?
C13 S4 C14 106.8(3) . . ?
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
C1 C2 1.350(8) . ?
C1 N1 1.378(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.327(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(7) . ?
C3 C6 1.507(7) . ?
C4 C5 1.406(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.303(6) . ?
C5 C5 1.491(11) 6_565 ?
C6 C7 1.511(7) . ?
C6 C9 1.517(8) . ?
C6 C8 1.543(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9C 0.9600 . ?
C9 H9B 0.9600 . ?
C10 C10 1.361(12) 6_565 ?
C10 S1 1.690(5) . ?
C10 S2 1.795(6) . ?
C11 C12 1.402(12) . ?
C11 S2 1.716(5) . ?
C11 S2 1.716(5) 6_565 ?
C12 S3 1.729(4) 6_565 ?
C12 S3 1.729(4) . ?
C13 C13 1.313(11) 6_565 ?
C13 S3 1.754(5) . ?
C13 S4 1.779(6) . ?
C14 C15 1.507(8) . ?
C14 S4 1.803(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O1 1.310(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O1 1.435(7) . ?
C16 C17 1.500(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O2 1.363(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
N1 Pt1 2.010(4) . ?
O2 C17 1.363(7) 6_565 ?
O3 H3B 0.8499 . ?
O3 H3C 0.8500 . ?
O4 H4D 0.8452 . ?
O4 H4A 0.8500 . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8500 . ?
Pt1 N1 2.010(4) 6_565 ?
Pt1 S1 2.2552(14) 6_565 ?
Pt1 S1 2.2552(14) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3C S3 0.85 2.82 3.518(8) 140.7 6_566
O4 H4D O3 0.85 1.86 2.416(15) 121.7 .
O4 H4A S3 0.85 2.65 3.491(17) 171.2 6_566
