Diimine-Acetylide Compounds of Ruthenium: The Structural and Spectroscopic Effects of Oxidation
Christopher J. Adams; Simon J. A. Pope; Inorganic Chemistry 43 (2004) 3492–3499; doi:10.1021/ic035181v

data_4311048
_publ_section_title
;
 Diimine-Acetylide Compounds of Ruthenium: The Structural and
 Spectroscopic Effects of Oxidation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3492
_journal_page_last               3499
_journal_paper_doi               10.1021/ic035181v
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C64 H51 Cl F6 N2 O2.5 P3 Ru'
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_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
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_cell_angle_beta                 87.14(4)
_cell_angle_gamma                80.52(6)
_cell_formula_units_Z            2
_cell_length_a                   11.826(8)
_cell_length_b                   13.962(6)
_cell_length_c                   19.020(11)
_cell_measurement_temperature    173(2)
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -24
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_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Plate
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_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^)+(0.1002P)^2^+1.1454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.2011
_reflns_number_gt                8046
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035181vsi20031006_092856_1.cif
_cod_data_source_block           '[4a][PF6].2.5thf'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3035(3)
_cod_original_formula_sum        'C64 H51 Cl F6 N2 O2.50 P3 Ru'
_cod_database_code               4311048