#------------------------------------------------------------------------------
#$Date: 2018-08-26 21:28:33 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210170 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/08/4300835.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_4300835
loop_
_publ_author_name
'Schäfer, Sven'
'Moser, Carmen'
'Tirrée, Jürgen J.'
'Nieger, Martin'
'Pietschnig, Rudolf'
_publ_section_title
;
 Synthesis and Structures of cis- and trans-Bis(alkyneselenolato)platinum(II)
 Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2798
_journal_page_last               2802
_journal_paper_doi               10.1021/ic048454a
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C52 H56 Cl4 P2 Pt Se2'
_chemical_formula_weight         1237.72
_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                99.34(3)
_cell_angle_beta                 99.05(3)
_cell_angle_gamma                119.17(3)
_cell_formula_units_Z            1
_cell_length_a                   11.188(2)
_cell_length_b                   11.425(2)
_cell_length_c                   11.828(2)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      15.3
_cell_measurement_theta_min      3.5
_cell_volume                     1252.7(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXTL (Siemens, 1996)'
_computing_structure_solution    'SHELXTL (Siemens, 1996)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker axs CCD 1000'
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6971
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        -
_diffrn_standards_interval_count -
_diffrn_standards_interval_time  -
_diffrn_standards_number         -
_exptl_absorpt_coefficient_mu    4.565
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.636332
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.311
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0257
_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)+(0.0283P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                3867
_reflns_number_total             4286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048454asi20041104_115102.cif
_cod_data_source_block           p1
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        1252.7(4)
_cod_database_code               4300835
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 0.0000 0.0000 0.0000 0.02063(7) Uani 1 2 d S . .
Se1 Se 0.09562(4) 0.15606(4) -0.12928(3) 0.02660(10) Uani 1 1 d . . .
C6 C 0.3662(4) 0.2498(4) 0.1359(4) 0.0363(9) Uani 1 1 d . . .
H6A H 0.3204 0.1538 0.1292 0.044 Uiso 1 1 calc R . .
C3 C 0.5022(4) 0.5372(5) 0.1569(4) 0.0463(11) Uani 1 1 d . . .
H3A H 0.5488 0.6332 0.1631 0.056 Uiso 1 1 calc R . .
C2 C 0.3629(4) 0.4641(4) 0.1571(4) 0.0353(9) Uani 1 1 d . . .
H2A H 0.3127 0.5099 0.1648 0.042 Uiso 1 1 calc R . .
C12 C -0.0842(4) 0.2685(4) 0.0420(3) 0.0314(9) Uani 1 1 d . . .
H12A H -0.1209 0.1837 -0.0158 0.038 Uiso 1 1 calc R . .
C1 C 0.2938(4) 0.3191(4) 0.1458(3) 0.0242(8) Uani 1 1 d . . .
C7 C 0.0317(4) 0.3163(4) 0.1371(3) 0.0249(8) Uani 1 1 d . . .
C9 C 0.0191(5) 0.5214(5) 0.2130(4) 0.0438(11) Uani 1 1 d . . .
H9A H 0.0544 0.6058 0.2708 0.053 Uiso 1 1 calc R . .
C11 C -0.1464(4) 0.3485(5) 0.0329(4) 0.0415(10) Uani 1 1 d . . .
H11A H -0.2257 0.3164 -0.0318 0.050 Uiso 1 1 calc R . .
C8 C 0.0814(4) 0.4423(4) 0.2239(4) 0.0344(9) Uani 1 1 d . . .
H8A H 0.1583 0.4735 0.2905 0.041 Uiso 1 1 calc R . .
C4 C 0.5722(4) 0.4682(5) 0.1475(4) 0.0467(12) Uani 1 1 d . . .
H4A H 0.6687 0.5185 0.1486 0.056 Uiso 1 1 calc R . .
C5 C 0.5054(4) 0.3241(5) 0.1360(4) 0.0483(12) Uani 1 1 d . . .
H5A H 0.5566 0.2794 0.1285 0.058 Uiso 1 1 calc R . .
P1 P 0.11289(10) 0.21143(10) 0.15019(8) 0.0227(2) Uani 1 1 d . . .
C18 C 0.2601(4) 0.2666(4) 0.3882(3) 0.0351(9) Uani 1 1 d . . .
H18A H 0.3441 0.3068 0.3638 0.042 Uiso 1 1 calc R . .
C13 C 0.1314(4) 0.2116(4) 0.3068(3) 0.0260(8) Uani 1 1 d . . .
C14 C 0.0117(4) 0.1551(4) 0.3465(3) 0.0322(9) Uani 1 1 d . . .
H14A H -0.0781 0.1173 0.2931 0.039 Uiso 1 1 calc R . .
C10 C -0.0938(5) 0.4744(5) 0.1172(4) 0.0457(12) Uani 1 1 d . . .
H10A H -0.1362 0.5273 0.1081 0.055 Uiso 1 1 calc R . .
C19 C -0.0685(4) 0.1107(4) -0.2322(3) 0.0278(8) Uani 1 1 d . . .
C20 C -0.1723(4) 0.0878(4) -0.2981(4) 0.0347(9) Uani 1 1 d . . .
C15 C 0.0217(5) 0.1530(4) 0.4648(4) 0.0409(10) Uani 1 1 d . . .
H15A H -0.0615 0.1135 0.4902 0.049 Uiso 1 1 calc R . .
C17 C 0.2681(5) 0.2639(5) 0.5065(4) 0.0467(11) Uani 1 1 d . . .
H17A H 0.3574 0.3022 0.5607 0.056 Uiso 1 1 calc R . .
C16 C 0.1502(5) 0.2075(5) 0.5441(4) 0.0453(11) Uani 1 1 d . . .
H16A H 0.1563 0.2056 0.6239 0.054 Uiso 1 1 calc R . .
C23 C -0.4578(5) 0.0308(5) -0.2469(4) 0.0497(12) Uani 1 1 d . . .
H23A H -0.3859 0.0470 -0.1771 0.060 Uiso 1 1 calc R . .
H23B H -0.5143 -0.0694 -0.2872 0.060 Uiso 1 1 calc R . .
C21 C -0.3002(4) 0.0547(5) -0.3832(4) 0.0492(12) Uani 1 1 d . . .
H21A H -0.3607 -0.0468 -0.4163 0.059 Uiso 1 1 calc R . .
H21B H -0.2736 0.0950 -0.4490 0.059 Uiso 1 1 calc R . .
C22 C -0.3856(5) 0.1085(5) -0.3298(5) 0.0538(13) Uani 1 1 d . . .
H22A H -0.3217 0.2074 -0.2864 0.065 Uiso 1 1 calc R . .
H22B H -0.4576 0.1010 -0.3945 0.065 Uiso 1 1 calc R . .
C24 C -0.5540(6) 0.0775(6) -0.2070(5) 0.0677(15) Uani 1 1 d . . .
H24A H -0.4960 0.1764 -0.1623 0.081 Uiso 1 1 calc R . .
H24B H -0.6209 0.0680 -0.2775 0.081 Uiso 1 1 calc R . .
C25 C -0.6362(6) -0.0051(8) -0.1306(6) 0.090(2) Uani 1 1 d . . .
H25A H -0.6955 0.0287 -0.1071 0.135 Uiso 1 1 calc R . .
H25B H -0.5705 0.0051 -0.0601 0.135 Uiso 1 1 calc R . .
H25C H -0.6958 -0.1028 -0.1752 0.135 Uiso 1 1 calc R . .
Cl1 Cl 0.62043(13) 0.36203(15) 0.48166(13) 0.0672(4) Uani 1 1 d . . .
C26 C 0.7717(5) 0.4364(6) 0.4334(5) 0.0572(13) Uani 1 1 d . . .
H26A H 0.8426 0.5283 0.4887 0.069 Uiso 1 1 calc R . .
H26B H 0.7486 0.4491 0.3547 0.069 Uiso 1 1 calc R . .
Cl2 Cl 0.84203(16) 0.32733(15) 0.42570(16) 0.0776(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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
Cl Cl 0.1484 0.1585 '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
P1 Pt1 P1 180.00(7) 2 . ?
P1 Pt1 Se1 83.37(3) 2 2 ?
P1 Pt1 Se1 96.63(3) . 2 ?
P1 Pt1 Se1 96.63(3) 2 . ?
P1 Pt1 Se1 83.37(3) . . ?
Se1 Pt1 Se1 180.000(16) 2 . ?
C19 Se1 Pt1 100.52(11) . . ?
C5 C6 C1 118.5(4) . . ?
C4 C3 C2 118.5(4) . . ?
C3 C2 C1 120.0(4) . . ?
C7 C12 C11 118.8(4) . . ?
C6 C1 C2 121.0(3) . . ?
C6 C1 P1 114.4(3) . . ?
C2 C1 P1 124.6(3) . . ?
C12 C7 C8 119.0(4) . . ?
C12 C7 P1 119.1(3) . . ?
C8 C7 P1 121.9(3) . . ?
C10 C9 C8 119.1(4) . . ?
C10 C11 C12 121.6(4) . . ?
C9 C8 C7 121.4(4) . . ?
C3 C4 C5 122.4(4) . . ?
C6 C5 C4 119.7(4) . . ?
C1 P1 C13 103.30(17) . . ?
C1 P1 C7 106.06(17) . . ?
C13 P1 C7 101.73(17) . . ?
C1 P1 Pt1 109.43(13) . . ?
C13 P1 Pt1 120.15(12) . . ?
C7 P1 Pt1 114.77(13) . . ?
C13 C18 C17 120.9(4) . . ?
C18 C13 C14 117.6(3) . . ?
C18 C13 P1 123.3(3) . . ?
C14 C13 P1 119.2(3) . . ?
C13 C14 C15 120.7(4) . . ?
C9 C10 C11 120.1(4) . . ?
C20 C19 Se1 176.9(4) . . ?
C19 C20 C21 177.4(5) . . ?
C16 C15 C14 120.9(4) . . ?
C16 C17 C18 121.1(4) . . ?
C17 C16 C15 118.8(4) . . ?
C22 C23 C24 111.0(4) . . ?
C20 C21 C22 113.5(4) . . ?
C23 C22 C21 113.1(4) . . ?
C25 C24 C23 112.5(5) . . ?
Cl1 C26 Cl2 109.5(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
Pt1 P1 2.3481(16) 2 ?
Pt1 P1 2.3481(16) . ?
Pt1 Se1 2.4904(9) 2 ?
Pt1 Se1 2.4904(9) . ?
Se1 C19 1.812(4) . ?
C6 C5 1.362(5) . ?
C6 C1 1.386(5) . ?
C3 C4 1.359(6) . ?
C3 C2 1.365(5) . ?
C2 C1 1.417(5) . ?
C12 C7 1.377(5) . ?
C12 C11 1.400(6) . ?
C1 P1 1.800(3) . ?
C7 C8 1.413(5) . ?
C7 P1 1.834(4) . ?
C9 C10 1.364(6) . ?
C9 C8 1.394(6) . ?
C11 C10 1.391(7) . ?
C4 C5 1.408(7) . ?
P1 C13 1.831(4) . ?
C18 C13 1.371(5) . ?
C18 C17 1.395(5) . ?
C13 C14 1.373(5) . ?
C14 C15 1.390(5) . ?
C19 C20 1.174(5) . ?
C20 C21 1.449(6) . ?
C15 C16 1.359(6) . ?
C17 C16 1.343(6) . ?
C23 C22 1.494(7) . ?
C23 C24 1.518(7) . ?
C21 C22 1.526(7) . ?
C24 C25 1.499(8) . ?
Cl1 C26 1.724(5) . ?
C26 Cl2 1.767(5) . ?
