Solid-State Structure and Solution Reactivity of [(Ph3P)4Ru(H)2] and Related Ru(II) Complexes Used in Catalysis: A Reinvestigation
Samouei, Hamidreza; Miloserdov, Fedor M.; Escudero-Adán, Eduardo C.; Grushin, Vladimir V.; Organometallics 33 (2014) 7279–; doi:10.1021/om5010572

data_4084867
_publ_section_title
;
 Solid-State Structure and Solution Reactivity of [(Ph3P)4Ru(H)2] and
 Related Ru(II) Complexes Used in Catalysis: A Reinvestigation
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7279
_journal_paper_doi               10.1021/om5010572
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C88.5 H77 P4.5 Ru'
_chemical_formula_weight         1380.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
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_cell_length_b                   18.990(3)
_cell_length_c                   23.742(5)
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
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_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
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_diffrn_reflns_Laue_measured_fraction_full 0.986
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_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.341
_diffrn_reflns_theta_min         0.922
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '0.3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.9278
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       plate
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_refine_diff_density_max         2.659
_refine_diff_density_min         -2.525
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+42.8342P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2096
_refine_ls_wR_factor_ref         0.2297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23231
_reflns_number_total             35951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5010572_si_001.cif
_cod_data_source_block           HRS171
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4084867--4084875.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C88.50 H77 P4.50 Ru'
_cod_database_code               4084867
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.996
_shelxl_version_number           2012-9
_shelx_res_checksum              90849
_shelx_hkl_checksum              10568