Synthesis, Structure, and Bonding Properties of Ruthenium Complexes Possessing a Boron-Based PBP Pincer Ligand and Their Application for Catalytic Hydrogenation
Miyada, Takuma; Huang Kwan, Enrique; Yamashita, Makoto; Organometallics 33 (2014) 6760–; doi:10.1021/om500585j

data_4084825
_publ_section_title
;
 Synthesis, Structure, and Bonding Properties of Ruthenium Complexes
 Possessing a Boron-Based PBP Pincer Ligand and Their Application for
 Catalytic Hydrogenation
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6760
_journal_paper_doi               10.1021/om500585j
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C24 H50 B2 N2 P2 Ru, C H Cl3'
_chemical_formula_sum            'C25 H51 B2 Cl3 N2 P2 Ru'
_chemical_formula_weight         670.65
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
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_computing_cell_refinement       'RIGAKU CrystalClear'
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_computing_data_reduction        'RIGAKU CrystalClear'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
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_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
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_diffrn_radiation_source         'rotating-anode X-ray tube'
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_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41087
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_diffrn_reflns_theta_full        31.2412
_diffrn_reflns_theta_max         24.998
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_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  1.0000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
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_exptl_crystal_description       Block
_exptl_crystal_F_000             2800
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_refine_diff_density_max         1.106
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0919
_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^)+(0.0716P)^2^+47.3352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4849
_reflns_number_total             5723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500585j_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 4084822--4084825.cif.
;
_cod_database_code               4084825
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.967
_shelxl_version_number           2014-1
_shelx_res_checksum              85063
_shelx_hkl_checksum              47108