Synthesis of a Heterometallic Trinuclear Cluster of Ruthenium and Platinum with a Linear Alignment
Kuzutani, Takuya; Torihata, Yushi; Suzuki, Hiroharu; Takao, Toshiro; Organometallics 35 (2016) 2543–; doi:10.1021/acs.organomet.6b00449

data_4086607
_publ_section_title
;
 Synthesis of a Heterometallic Trinuclear Cluster of Ruthenium and
 Platinum with a Linear Alignment
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              2543
_journal_paper_doi               10.1021/acs.organomet.6b00449
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C38 H68 O2 P2 Pt Ru2'
_chemical_formula_weight         1016.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                67.2630(10)
_cell_angle_beta                 74.113(2)
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_cell_length_a                   8.7520(5)
_cell_length_b                   10.7962(6)
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_cell_measurement_temperature    123(2)
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_cell_volume                     1024.65(10)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2006)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
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_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10159
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         3.168
_diffrn_source                   'Rigaku Rotating Anode Ultrax18'
_exptl_absorpt_coefficient_mu    4.240
_exptl_absorpt_correction_T_max  0.7284
_exptl_absorpt_correction_T_min  0.6032
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (T. Higashi, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.238
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_exptl_crystal_size_min          0.084
_refine_diff_density_max         2.484
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+1.9219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0670
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4393
_reflns_number_total             4659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00449_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4086605--4086611.cif.
;
_cod_database_code               4086607
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.432
_shelx_estimated_absorpt_t_max   0.717
_shelx_res_checksum              39738
_shelx_hkl_checksum              1561