Cooperative Metal‒Ligand Reactivity and Catalysis in Low-Spin Ferrous Alkoxides
Chu, Wan-Yi; Zhou, Xiaoyuan; Rauchfuss, Thomas B.; Organometallics 34 (2015) 1619–; doi:10.1021/om501152h

data_4085465
_publ_section_title
;
 Cooperative Metal--Ligand Reactivity and Catalysis in Low-Spin Ferrous
 Alkoxides
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              1619
_journal_paper_doi               10.1021/om501152h
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C52 H42 Fe O4 P2 Si'
_chemical_formula_sum            'C52 H42 Fe O4 P2 Si'
_chemical_formula_weight         876.74
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
? 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.529(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9856(14)
_cell_length_b                   19.973(3)
_cell_length_c                   22.134(3)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.24
_cell_volume                     4376.4(11)
_computing_cell_refinement       'SAINT V7.68A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2010.11-3 (Bruker, 2010)'
_computing_data_reduction
; 
SAINT V7.68A, XPREP V2005/2, SADABS V2007/4, TWINABS V2007/5 
(Bruker, 2005 & 2007) 
;
_computing_molecular_graphics
; 
SHELXTL V6.12 (Bruker, 2005), CrystalMaker v2.1.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Siemens Platform/ApexII CCD'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  bm14uas
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53122
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.9272
_exptl_absorpt_correction_T_min  0.8383
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_id                bm14uas
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1 -4 -3) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.233
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9288
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0412P)^2^+1.6452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                7835
_reflns_number_total             9288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501152h_si_001.cif
_cod_data_source_block           HFe[P2O(OSiPh2H)](CO)2
_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/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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4085461--4085465.cif.
;
_cod_original_cell_volume        4376.4(10)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4085465