Iron-Based Catalysts for the Hydrogenation of Esters to Alcohols.
Chakraborty, Sumit; Dai, Huiguang; Bhattacharya, Papri; Fairweather, Neil T.; Gibson, Michael S.; Krause, Jeanette A.; Guan, Hairong; Journal of the American Chemical Society 136 (2014) 7869–; doi:10.1021/ja504034q

data_4121896
_publ_section_title
;
 Iron-Based Catalysts for the Hydrogenation of Esters to Alcohols.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7869
_journal_paper_doi               10.1021/ja504034q
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         '3(C17 H37 N O P2 Br2 Fe), C4 H8 O'
_chemical_formula_sum            'C55 H119 Br6 Fe3 N3 O4 P6'
_chemical_formula_weight         1719.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.322(3)
_cell_angle_beta                 100.559(3)
_cell_angle_gamma                104.961(3)
_cell_formula_units_Z            2
_cell_length_a                   12.004(2)
_cell_length_b                   17.666(3)
_cell_length_c                   18.152(3)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.30
_cell_volume                     3625.3(11)
_computing_cell_refinement       'Bruker SAINT v8.27B'
_computing_data_collection       'Bruker APEX-II v2012-10.0'
_computing_data_reduction        'Bruker SAINT v8.27B'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       '\w-\f scans'
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            89072
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    4.073
_exptl_absorpt_correction_T_max  0.8540
_exptl_absorpt_correction_T_min  0.6407
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS v2008/1 (Sheldrick)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.489
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     736
_refine_ls_number_reflns         16635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0277P)^2^+2.9351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                12109
_reflns_number_total             16635
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja504034q_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 4121896--4121898.cif.
;
_cod_original_cell_volume        3625.4(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4121896