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_7029482
_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            'C59 H84 Al Ge N4 O2'
_chemical_formula_weight         980.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
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_symmetry_space_group_name_Hall  '-C 2yc'
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_cell_angle_alpha                90.00
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_cell_length_b                   15.1844(2)
_cell_length_c                   14.7693(2)
_cell_measurement_reflns_used    6570
_cell_measurement_temperature    150(2)
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_cell_volume                     5560.25(12)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0138
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_exptl_absorpt_coefficient_mu    1.228
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.12
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_refine_diff_density_max         0.469
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_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.00014(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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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^)+(0.0718P)^2^+6.8210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                5030
_reflns_number_total             5448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53321b.txt
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_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/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_sg_symbol_H-M      C2/c
_cod_database_code               7029482