Versatile Reactivity of Bridged Pentelidene Complexes toward Secondary and Tertiary Phosphines
Stubenhofer, Markus; Kuntz, Christian; Bodensteiner, Michael; Timoshkin, Alexey Y.; Scheer, Manfred; Organometallics 32 (2013) 3521–; doi:10.1021/om400357y

data_4089529
_publ_section_title
;
 Versatile Reactivity of Bridged Pentelidene Complexes toward Secondary
 and Tertiary Phosphines
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3521
_journal_paper_doi               10.1021/om400357y
_journal_volume                  32
_journal_year                    2013
_chemical_compound_source        'see text'
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_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
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_cell_formula_units_Z            4
_cell_length_a                   21.8086(2)
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_cell_measurement_temperature    123(1)
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_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      123(1)
_diffrn_detector_area_resol_mean 10.5431
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_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
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_diffrn_reflns_reduction_process
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;
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    15.872
_exptl_absorpt_correction_T_max  0.592
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_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.054
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_refine_diff_density_max         0.964
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_refine_ls_number_parameters     179
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_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+4.9356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0448
_reflns_number_gt                2425
_reflns_number_total             2618
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om400357y_si_008.cif
_cod_data_source_block           ms41
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4089529