Synthesis, Structure, and Reactivity of Mixed-Ligand Dinuclear Ruthenium Polyhydrido Complexes Supported by 1,4,7-Trimethyl-1,4,7-triazacyclononane and Bulky Phosphine Ligands
Namura, Kyo; Suzuki, Hiroharu; Organometallics 33 (2014) 2968–; doi:10.1021/om500018j

data_4083525
_publ_section_title
;
 Synthesis, Structure, and Reactivity of Mixed-Ligand Dinuclear Ruthenium
 Polyhydrido Complexes Supported by
 1,4,7-Trimethyl-1,4,7-triazacyclononane and Bulky Phosphine Ligands
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2968
_journal_paper_doi               10.1021/om500018j
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C41 H84 F6 N3 O3 P3 Ru2'
_chemical_formula_weight         1076.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90.00
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_cell_length_b                   22.9982(5)
_cell_length_c                   19.9737(6)
_cell_measurement_reflns_used    55649
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_cell_measurement_theta_min      2.99
_cell_volume                     4691.4(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku Rotating Anode Ultrax18'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -32
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_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54783
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7351
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.370
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_refine_diff_density_max         1.387
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         13529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0307
_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/[\s^2^(Fo^2^)+(0.0385P)^2^+5.4475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                12121
_reflns_number_total             13529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500018j_si_001.cif
_cod_data_source_block           7cPF6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4083517--4083527.cif.

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4083525