Mechanistic studies of CO2 reduction to methanol mediated by an N-heterocyclic germylene hydride.
Tan, Gengwen; Wang, Wenyuan; Blom, Burgert; Driess, Matthias; Dalton transactions (Cambridge, England : 2003) 43 (2014) 6006–6011; doi:10.1039/c3dt53321b

data_7029481
_publ_section_title
;
 Mechanistic studies of CO2 reduction to methanol mediated by an
 N-heterocyclic germylene hydride.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6006
_journal_page_last               6011
_journal_paper_doi               10.1039/c3dt53321b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C38 H48 Ge N2 O2'
_chemical_formula_weight         637.37
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
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_cell_angle_alpha                90.00
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_cell_length_b                   18.4080(17)
_cell_length_c                   16.0265(15)
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_cell_measurement_temperature    150(2)
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_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
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_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S Sapphire'
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_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
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_exptl_absorpt_coefficient_mu    0.942
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
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_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.35
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.633
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+2.1497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                4881
_reflns_number_total             5913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53321b.txt
_cod_data_source_block           p21c
_cod_depositor_comments
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The following automatic conversions were performed:
'__computing_data_collection' tag replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/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 
;
_cod_original_cell_volume        3377.5(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7029481