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_4083520
_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            'C57 H115 N3 O3 P2 Ru2'
_chemical_formula_weight         1154.60
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           monoclinic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 101.6690(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
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_cell_length_b                   17.5040(6)
_cell_length_c                   14.4607(5)
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_cell_measurement_theta_min      3.07
_cell_volume                     3013.41(18)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
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_computing_publication_material  SHELXL-97
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_diffrn_ambient_temperature      123(2)
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_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       \w
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_diffrn_radiation_source         'Rigaku Rotating Anode Ultrax18'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.07
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_exptl_absorpt_correction_T_min  0.7482
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       platelet
_exptl_crystal_F_000             1240
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_refine_diff_density_max         1.144
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(3)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         11785
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+2.0116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
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_reflns_number_gt                10693
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500018j_si_001.cif
_cod_data_source_block           4a
_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_cell_volume        3013.41(19)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4083520