#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:16:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179474 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/71/4337158.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_4337158
loop_
_publ_author_name
'Saha, Sumit'
'Captain, Burjor'
_publ_section_title
;
 Synthesis and structural characterization of ruthenium carbonyl cluster
 complexes containing platinum with a bulky N-heterocyclic carbene ligand.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1210
_journal_page_last               1216
_journal_paper_doi               10.1021/ic402832b
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C52 H52 Cl4 N4 O8 Pt2 Ru2'
_chemical_formula_weight         1595.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 130.8510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.1662(9)
_cell_length_b                   17.0073(9)
_cell_length_c                   12.9425(7)
_cell_measurement_reflns_used    9322
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.88
_cell_measurement_theta_min      2.25
_cell_volume                     3024.7(3)
_computing_cell_refinement       'SAINT+  V7.46A (Bruker, 2007)'
_computing_data_collection       'APEX2 v2.2-0 (Bruker, 2007)'
_computing_data_reduction        'SAINT+  V7.46A (Bruker, 2007)'
_computing_molecular_graphics    'XSHELL v4.02 (Bruker, 2000)'
_computing_publication_material  'XCIF v6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       '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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23933
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    5.327
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS 2007/4 Bruker)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.561
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.221
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.031(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         9329
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0572P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                8914
_reflns_number_total             9329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402832b_si_001.cif
_cod_data_source_block           Compound6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4337158
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'
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
Pt1 Pt 0.934103(10) 0.030008(13) 1.043790(15) 0.01457(5) Uani 1 1 d .
Ru1 Ru 1.07923(3) -0.07423(2) 1.13886(4) 0.01586(8) Uani 1 1 d .
Cl1 Cl 0.61300(16) 0.11370(12) 0.1899(2) 0.0452(4) Uani 1 1 d .
Cl2 Cl 0.52297(19) -0.03312(15) 0.1704(4) 0.0742(9) Uani 1 1 d .
O11 O 1.1881(4) -0.2134(3) 1.1452(6) 0.0447(13) Uani 1 1 d .
O12 O 1.2366(4) -0.0354(3) 1.4410(5) 0.0344(10) Uani 1 1 d .
O13 O 0.9627(4) -0.1798(3) 1.1763(5) 0.0343(10) Uani 1 1 d .
O14 O 1.0671(3) 0.0899(3) 1.3318(4) 0.0284(9) Uani 1 1 d .
N1 N 0.7524(3) 0.1404(3) 0.8760(5) 0.0198(8) Uani 1 1 d .
N2 N 0.7679(4) 0.0795(3) 1.0351(5) 0.0239(9) Uani 1 1 d .
C11 C 1.1484(5) -0.1587(4) 1.1425(7) 0.0257(12) Uani 1 1 d .
C12 C 1.1772(4) -0.0475(3) 1.3285(6) 0.0233(10) Uani 1 1 d .
C13 C 1.0040(4) -0.1385(3) 1.1592(6) 0.0238(10) Uani 1 1 d .
C14 C 1.0189(4) 0.0645(3) 1.2229(6) 0.0213(10) Uani 1 1 d .
C15 C 0.8102(4) 0.0878(3) 0.9779(5) 0.0183(9) Uani 1 1 d .
C16 C 0.6747(4) 0.1639(4) 0.8657(6) 0.0259(11) Uani 1 1 d .
H16 H 0.6257 0.1989 0.8023 0.031 Uiso 1 1 calc R
C17 C 0.6844(4) 0.1255(4) 0.9669(6) 0.0253(11) Uani 1 1 d .
H17 H 0.6434 0.1293 0.9862 0.030 Uiso 1 1 calc R
C18 C 0.8008(3) 0.0293(6) 1.1452(4) 0.0216(8) Uani 1 1 d .
C19 C 0.8487(4) 0.0588(4) 1.2740(6) 0.0236(10) Uani 1 1 d .
C20 C 0.8771(4) 0.0072(3) 1.3791(5) 0.0234(11) Uani 1 1 d .
H20 H 0.9084 0.0272 1.4659 0.028 Uiso 1 1 calc R
C21 C 0.8593(4) -0.0742(4) 1.3566(5) 0.0248(10) Uani 1 1 d .
C22 C 0.8112(5) -0.1035(4) 1.2227(6) 0.0265(11) Uani 1 1 d .
H22 H 0.7990 -0.1571 1.2056 0.032 Uiso 1 1 calc R
C23 C 0.7824(4) -0.0532(3) 1.1176(5) 0.0216(10) Uani 1 1 d .
C24 C 0.8900(5) -0.1277(4) 1.4712(7) 0.0338(14) Uani 1 1 d .
H24A H 0.9475 -0.1071 1.5562 0.051 Uiso 1 1 calc R
H24B H 0.9035 -0.1791 1.4565 0.051 Uiso 1 1 calc R
H24C H 0.8386 -0.1312 1.4741 0.051 Uiso 1 1 calc R
C25 C 0.7303(5) -0.0861(4) 0.9767(6) 0.0293(12) Uani 1 1 d .
H25A H 0.7200 -0.1415 0.9765 0.044 Uiso 1 1 calc R
H25B H 0.7690 -0.0775 0.9516 0.044 Uiso 1 1 calc R
H25C H 0.6686 -0.0603 0.9122 0.044 Uiso 1 1 calc R
C26 C 0.8708(5) 0.1454(4) 1.3031(7) 0.0316(13) Uani 1 1 d .
H26A H 0.9192 0.1595 1.2973 0.047 Uiso 1 1 calc R
H26B H 0.8948 0.1567 1.3931 0.047 Uiso 1 1 calc R
H26C H 0.8125 0.1751 1.2372 0.047 Uiso 1 1 calc R
C27 C 0.7661(4) 0.1684(3) 0.7840(5) 0.0199(9) Uani 1 1 d .
C28 C 0.8332(4) 0.2285(3) 0.8303(6) 0.0217(11) Uani 1 1 d .
C29 C 0.8412(5) 0.2565(3) 0.7350(7) 0.0274(12) Uani 1 1 d .
H29 H 0.8850 0.2968 0.7615 0.033 Uiso 1 1 calc R
C30 C 0.7871(5) 0.2268(4) 0.6055(7) 0.0316(13) Uani 1 1 d .
C31 C 0.7219(5) 0.1667(4) 0.5665(6) 0.0310(13) Uani 1 1 d .
H31 H 0.6856 0.1463 0.4787 0.037 Uiso 1 1 calc R
C32 C 0.7080(4) 0.1351(4) 0.6521(6) 0.0259(10) Uani 1 1 d .
C33 C 0.7976(7) 0.2576(5) 0.5072(9) 0.0467(19) Uani 1 1 d .
H33A H 0.8371 0.3042 0.5442 0.070 Uiso 1 1 calc R
H33B H 0.7345 0.2700 0.4219 0.070 Uiso 1 1 calc R
H33C H 0.8279 0.2184 0.4925 0.070 Uiso 1 1 calc R
C34 C 0.6374(5) 0.0706(4) 0.6110(7) 0.0335(13) Uani 1 1 d .
H34A H 0.6002 0.0842 0.6371 0.050 Uiso 1 1 calc R
H34B H 0.6723 0.0226 0.6557 0.050 Uiso 1 1 calc R
H34C H 0.5943 0.0634 0.5138 0.050 Uiso 1 1 calc R
C35 C 0.8946(5) 0.2596(4) 0.9719(7) 0.0281(11) Uani 1 1 d .
H35A H 0.8574 0.2610 1.0004 0.042 Uiso 1 1 calc R
H35B H 0.9160 0.3117 0.9746 0.042 Uiso 1 1 calc R
H35C H 0.9502 0.2261 1.0321 0.042 Uiso 1 1 calc R
C44 C 0.6282(5) 0.0117(5) 0.2200(9) 0.0432(19) Uani 1 1 d .
H44A H 0.6454 -0.0117 0.1699 0.052 Uiso 1 1 calc R
H44B H 0.6814 0.0022 0.3165 0.052 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'
Ru Ru -1.2594 0.8363 '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
C14 Pt1 C15 99.0(2) . .
C14 Pt1 Ru1 82.72(17) . .
C15 Pt1 Ru1 166.71(14) . .
C14 Pt1 Ru1 142.21(17) . 2_757
C15 Pt1 Ru1 118.58(14) . 2_757
Ru1 Pt1 Ru1 59.831(16) . 2_757
C11 Ru1 C13 94.9(3) . .
C11 Ru1 C12 95.9(3) . .
C13 Ru1 C12 96.3(2) . .
C11 Ru1 Pt1 160.3(2) . .
C13 Ru1 Pt1 82.22(17) . .
C12 Ru1 Pt1 103.78(17) . .
C11 Ru1 Ru1 98.2(2) . 2_757
C13 Ru1 Ru1 87.05(18) . 2_757
C12 Ru1 Ru1 165.20(17) . 2_757
Pt1 Ru1 Ru1 62.274(12) . 2_757
C11 Ru1 Pt1 100.91(19) . 2_757
C13 Ru1 Pt1 143.03(18) . 2_757
C12 Ru1 Pt1 114.82(17) . 2_757
Pt1 Ru1 Pt1 71.681(12) . 2_757
Ru1 Ru1 Pt1 57.893(12) 2_757 2_757
C15 N1 C16 112.1(5) . .
C15 N1 C27 125.3(4) . .
C16 N1 C27 122.5(5) . .
C15 N2 C17 111.2(5) . .
C15 N2 C18 125.8(4) . .
C17 N2 C18 123.0(5) . .
O11 C11 Ru1 176.5(6) . .
O12 C12 Ru1 176.5(5) . .
O13 C13 Ru1 176.4(6) . .
O14 C14 Pt1 175.3(5) . .
N1 C15 N2 103.9(4) . .
N1 C15 Pt1 131.3(4) . .
N2 C15 Pt1 124.8(4) . .
C17 C16 N1 106.6(5) . .
C16 C17 N2 106.1(5) . .
C19 C18 N2 121.0(8) . .
C19 C18 C23 121.3(6) . .
N2 C18 C23 117.7(5) . .
C18 C19 C20 119.1(6) . .
C18 C19 C26 120.9(6) . .
C20 C19 C26 120.0(5) . .
C19 C20 C21 121.7(5) . .
C20 C21 C22 118.1(5) . .
C20 C21 C24 120.3(5) . .
C22 C21 C24 121.7(6) . .
C23 C22 C21 121.0(6) . .
C22 C23 C18 118.9(5) . .
C22 C23 C25 119.6(5) . .
C18 C23 C25 121.5(5) . .
C28 C27 C32 124.6(5) . .
C28 C27 N1 117.5(5) . .
C32 C27 N1 117.9(5) . .
C27 C28 C29 115.6(5) . .
C27 C28 C35 122.2(5) . .
C29 C28 C35 122.1(6) . .
C30 C29 C28 122.8(6) . .
C29 C30 C31 118.5(6) . .
C29 C30 C33 121.5(7) . .
C31 C30 C33 120.1(7) . .
C30 C31 C32 123.3(6) . .
C31 C32 C27 115.2(6) . .
C31 C32 C34 123.9(6) . .
C27 C32 C34 120.9(5) . .
Cl2 C44 Cl1 111.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C14 1.849(6) .
Pt1 C15 2.061(5) .
Pt1 Ru1 2.7136(5) .
Pt1 Ru1 2.8357(4) 2_757
Ru1 C11 1.888(6) .
Ru1 C13 1.898(6) .
Ru1 C12 1.920(6) .
Ru1 Ru1 2.7695(8) 2_757
Ru1 Pt1 2.8356(5) 2_757
Cl1 C44 1.760(8) .
Cl2 C44 1.744(7) .
O11 C11 1.164(8) .
O12 C12 1.127(7) .
O13 C13 1.151(7) .
O14 C14 1.151(7) .
N1 C15 1.353(6) .
N1 C16 1.386(7) .
N1 C27 1.447(7) .
N2 C15 1.379(7) .
N2 C17 1.394(7) .
N2 C18 1.415(9) .
C16 C17 1.369(8) .
C18 C19 1.376(8) .
C18 C23 1.432(11) .
C19 C20 1.404(8) .
C19 C26 1.507(9) .
C20 C21 1.408(9) .
C21 C22 1.425(8) .
C21 C24 1.503(8) .
C22 C23 1.386(8) .
C23 C25 1.509(8) .
C27 C28 1.390(8) .
C27 C32 1.412(8) .
C28 C29 1.416(8) .
C28 C35 1.486(8) .
C29 C30 1.369(9) .
C30 C31 1.386(10) .
C30 C33 1.500(9) .
C31 C32 1.395(9) .
C32 C34 1.497(9) .
