#------------------------------------------------------------------------------
#$Date: 2016-09-30 04:31:37 +0300 (Fri, 30 Sep 2016) $
#$Revision: 186846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/05/2020593.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2020593
loop_
_publ_author_name
'Nguyen Thi Thanh, Chi'
'Pham Van, Thong'
'Le Thi Hong, Hai'
'Van Meervelt, Luc'
_publ_section_title
;
 Crystallization experiments with the dinuclear chelate ring complex
 di-μ-chlorido-bis[(η²-2-allyl-4-methoxy-5-{[(propan-2-yloxy)carbonyl]methoxy}phenyl-κC¹)platinum(II)]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              758
_journal_page_last               764
_journal_paper_doi               10.1107/S2053229616015151
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Pt2 (C15 H19 O4)2 Cl2]'
_chemical_formula_moiety         'C30 H38 Cl2 O8 Pt2'
_chemical_formula_sum            'C30 H38 Cl2 O8 Pt2'
_chemical_formula_weight         987.66
_chemical_name_systematic
Di-μ-chlorido-bis[(η²-2-allyl-4-methoxy-5-{[(propan-2-yloxy)carbonyl]methoxy}phenyl-κC¹)platinum(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 104.815(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5600(3)
_cell_length_b                   7.98332(19)
_cell_length_c                   15.8057(4)
_cell_measurement_reflns_used    18257
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      28.9110
_cell_measurement_theta_min      3.4170
_cell_volume                     1654.15(7)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2015 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Agilent SuperNova (single source at offset, Eos detector)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32760
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         2.879
_exptl_absorpt_coefficient_mu    8.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0154
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0155P)²+1.4928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0358
_refine_ls_wR_factor_ref         0.0371
_reflns_number_gt                3107
_reflns_number_total             3368
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sk3638sup1.cif
_cod_data_source_block           I
_cod_database_code               2020593
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Pt Pt1 0.06825(2) 0.63620(2) 0.08285(2) 0.02999(4) Uani d 1
Cl Cl1 -0.02626(6) 0.38782(9) 0.07869(5) 0.03904(17) Uani d 1
O O1 0.01296(17) 0.5844(3) 0.41263(14) 0.0503(6) Uani d 1
C C1 0.1027(2) 0.6554(3) 0.21281(18) 0.0307(6) Uani d 1
O O2 0.05762(18) 0.2519(4) 0.40238(19) 0.0701(8) Uani d 1
C C2 0.0395(2) 0.6040(4) 0.26528(19) 0.0347(6) Uani d 1
H H2 -0.0247 0.5542 0.2392 0.042 Uiso calc 1
O O3 -0.10704(18) 0.1958(3) 0.33764(17) 0.0563(6) Uani d 1
C C3 0.0702(2) 0.6254(3) 0.3550(2) 0.0360(7) Uani d 1
O O4 0.18747(17) 0.7136(3) 0.48295(13) 0.0483(6) Uani d 1
C C4 0.1646(2) 0.6996(4) 0.39382(19) 0.0362(6) Uani d 1
C C5 0.2274(2) 0.7497(4) 0.3420(2) 0.0380(7) Uani d 1
H H5 0.2915 0.7999 0.3681 0.046 Uiso calc 1
C C6 0.1970(2) 0.7268(4) 0.2517(2) 0.0358(6) Uani d 1
C C7 0.2650(2) 0.7654(4) 0.1919(2) 0.0419(7) Uani d 1
H H7A 0.3043 0.8688 0.2120 0.050 Uiso calc 1
H H7B 0.3139 0.6725 0.1942 0.050 Uiso calc 1
C C8 0.2018(2) 0.7884(4) 0.0993(2) 0.0400(7) Uani d 1
H H8 0.2391 0.7791 0.0525 0.048 Uiso calc 1
C C9 0.1145(3) 0.8878(4) 0.0797(2) 0.0477(8) Uani d 1
H H9A 0.0973 0.9429 0.0217 0.057 Uiso calc 1
H H9B 0.1042 0.9609 0.1273 0.057 Uiso calc 1
C C10 -0.0677(2) 0.4687(4) 0.3849(2) 0.0413(7) Uani d 1
H H10A -0.1117 0.5049 0.3277 0.050 Uiso calc 1
H H10B -0.1099 0.4676 0.4276 0.050 Uiso calc 1
C C11 -0.0287(2) 0.2947(5) 0.3763(2) 0.0461(8) Uani d 1
C C12 -0.0847(4) 0.0230(5) 0.3190(3) 0.0775(13) Uani d 1
H H12 -0.0158 -0.0134 0.3542 0.093 Uiso calc 1
C C13 -0.1678(5) -0.0850(6) 0.3355(5) 0.134(3) Uani d 1
H H13A -0.1613 -0.0916 0.3986 0.201 Uiso calc 1
H H13B -0.1625 -0.1976 0.3124 0.201 Uiso calc 1
H H13C -0.2342 -0.0365 0.3064 0.201 Uiso calc 1
C C14 -0.0936(6) 0.0161(7) 0.2205(4) 0.136(3) Uani d 1
H H14A -0.1590 0.0643 0.1887 0.204 Uiso calc 1
H H14B -0.0897 -0.1007 0.2025 0.204 Uiso calc 1
H H14C -0.0377 0.0802 0.2073 0.204 Uiso calc 1
C C15 0.2803(3) 0.7966(5) 0.5240(2) 0.0550(9) Uani d 1
H H15A 0.3378 0.7348 0.5123 0.083 Uiso calc 1
H H15B 0.2878 0.8015 0.5873 0.083 Uiso calc 1
H H15C 0.2791 0.9106 0.5008 0.083 Uiso calc 1
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'
O O 0.0106 0.0060 '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'
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_site_symmetry_3
_geom_angle
Cl1 Pt1 Cl1 3_565 85.76(2)
C1 Pt1 Cl1 . 94.37(8)
C1 Pt1 Cl1 3_565 179.74(8)
C1 Pt1 C8 . 82.13(12)
C1 Pt1 C9 . 87.59(12)
C8 Pt1 Cl1 3_565 97.66(9)
C8 Pt1 Cl1 . 156.86(9)
C9 Pt1 Cl1 3_565 92.35(10)
C9 Pt1 Cl1 . 164.87(10)
C9 Pt1 C8 . 38.27(13)
Pt1 Cl1 Pt1 3_565 94.25(2)
C3 O1 C10 . 118.2(2)
C2 C1 Pt1 . 124.9(2)
C6 C1 Pt1 . 115.7(2)
C6 C1 C2 . 119.5(3)
C1 C2 H2 . 119.9
C3 C2 C1 . 120.2(3)
C3 C2 H2 . 119.9
C11 O3 C12 . 118.0(3)
O1 C3 C2 . 125.2(3)
O1 C3 C4 . 114.6(3)
C2 C3 C4 . 120.2(3)
C4 O4 C15 . 116.7(2)
O4 C4 C3 . 115.3(3)
O4 C4 C5 . 125.0(3)
C5 C4 C3 . 119.6(3)
C4 C5 H5 . 119.9
C4 C5 C6 . 120.2(3)
C6 C5 H5 . 119.9
C1 C6 C5 . 120.2(3)
C1 C6 C7 . 116.5(3)
C5 C6 C7 . 123.1(3)
C6 C7 H7A . 109.6
C6 C7 H7B . 109.6
H7A C7 H7B . 108.1
C8 C7 C6 . 110.3(2)
C8 C7 H7A . 109.6
C8 C7 H7B . 109.6
Pt1 C8 H8 . 116.1
C7 C8 Pt1 . 107.57(19)
C7 C8 H8 . 116.1
C9 C8 Pt1 . 69.60(17)
C9 C8 C7 . 121.6(3)
C9 C8 H8 . 116.1
Pt1 C9 H9A . 116.4
Pt1 C9 H9B . 116.4
C8 C9 Pt1 . 72.14(17)
C8 C9 H9A . 116.4
C8 C9 H9B . 116.4
H9A C9 H9B . 113.4
O1 C10 H10A . 109.3
O1 C10 H10B . 109.3
O1 C10 C11 . 111.7(3)
H10A C10 H10B . 107.9
C11 C10 H10A . 109.3
C11 C10 H10B . 109.3
O2 C11 O3 . 125.8(4)
O2 C11 C10 . 124.9(3)
O3 C11 C10 . 109.2(3)
O3 C12 H12 . 112.0
O3 C12 C13 . 107.8(4)
O3 C12 C14 . 105.8(4)
C13 C12 H12 . 112.0
C13 C12 C14 . 106.9(5)
C14 C12 H12 . 112.0
C12 C13 H13A . 109.5
C12 C13 H13B . 109.5
C12 C13 H13C . 109.5
H13A C13 H13B . 109.5
H13A C13 H13C . 109.5
H13B C13 H13C . 109.5
C12 C14 H14A . 109.5
C12 C14 H14B . 109.5
C12 C14 H14C . 109.5
H14A C14 H14B . 109.5
H14A C14 H14C . 109.5
H14B C14 H14C . 109.5
O4 C15 H15A . 109.5
O4 C15 H15B . 109.5
O4 C15 H15C . 109.5
H15A C15 H15B . 109.5
H15A C15 H15C . 109.5
H15B C15 H15C . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Pt1 Cl1 . 2.3527(7)
Pt1 Cl1 3_565 2.4773(7)
Pt1 C1 . 1.993(3)
Pt1 C8 . 2.141(3)
Pt1 C9 . 2.108(3)
Cl1 Pt1 3_565 2.4773(7)
O1 C3 . 1.379(3)
O1 C10 . 1.413(3)
C1 C2 . 1.397(4)
C1 C6 . 1.391(4)
O2 C11 . 1.188(4)
C2 H2 . 0.9500
C2 C3 . 1.382(4)
O3 C11 . 1.339(4)
O3 C12 . 1.459(5)
C3 C4 . 1.401(4)
O4 C4 . 1.368(3)
O4 C15 . 1.424(4)
C4 C5 . 1.383(4)
C5 H5 . 0.9500
C5 C6 . 1.394(4)
C6 C7 . 1.510(4)
C7 H7A . 0.9900
C7 H7B . 0.9900
C7 C8 . 1.507(4)
C8 H8 . 1.0000
C8 C9 . 1.393(5)
C9 H9A . 0.9900
C9 H9B . 0.9900
C10 H10A . 0.9900
C10 H10B . 0.9900
C10 C11 . 1.505(5)
C12 H12 . 1.0000
C12 C13 . 1.494(7)
C12 C14 . 1.531(7)
C13 H13A . 0.9800
C13 H13B . 0.9800
C13 H13C . 0.9800
C14 H14A . 0.9800
C14 H14B . 0.9800
C14 H14C . 0.9800
C15 H15A . 0.9800
C15 H15B . 0.9800
C15 H15C . 0.9800
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C10 H10B O1 1_555 1_555 3_566 0.99 2.57 3.124(4) 116 yes
C10 H10B O4 1_555 1_555 3_566 0.99 2.44 3.294(4) 144 yes
C7 H7A <i>Cg</i>1 1_555 1_555 2_555 0.99 2.63 3.554(3) 155 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
Pt1 C1 C2 C3 -179.0(2)
Pt1 C1 C6 C5 178.5(2)
Pt1 C1 C6 C7 -5.5(3)
O1 C3 C4 O4 2.7(4)
O1 C3 C4 C5 -178.4(3)
O1 C10 C11 O2 11.3(5)
O1 C10 C11 O3 -170.8(3)
C1 C2 C3 O1 177.8(3)
C1 C2 C3 C4 0.3(4)
C1 C6 C7 C8 24.5(4)
C2 C1 C6 C5 -1.2(4)
C2 C1 C6 C7 174.8(3)
C2 C3 C4 O4 -179.6(3)
C2 C3 C4 C5 -0.7(5)
C3 O1 C10 C11 69.7(4)
C3 C4 C5 C6 0.1(5)
O4 C4 C5 C6 178.9(3)
C4 C5 C6 C1 0.9(5)
C4 C5 C6 C7 -174.9(3)
C5 C6 C7 C8 -159.6(3)
C6 C1 C2 C3 0.6(4)
C6 C7 C8 Pt1 -29.7(3)
C6 C7 C8 C9 46.8(4)
C7 C8 C9 Pt1 -98.6(3)
C10 O1 C3 C2 20.1(5)
C10 O1 C3 C4 -162.3(3)
C11 O3 C12 C13 142.0(4)
C11 O3 C12 C14 -103.9(5)
C12 O3 C11 O2 -5.3(5)
C12 O3 C11 C10 176.9(3)
C15 O4 C4 C3 -176.7(3)
C15 O4 C4 C5 4.4(5)

_cod_database_fobs_code 2020593
