Reduction of an Fe(i) mesityl complex induced by π-acid ligands.
Lin, Ya-Fan; Nakajima, Yumiko; Ozawa, Fumiyuki; Dalton transactions (Cambridge, England : 2003) 43 (2014) 9032–9037; doi:10.1039/c4dt00170b

data_7031065
_publ_section_title
;
 Reduction of an Fe(i) mesityl complex induced by \p-acid ligands.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9032
_journal_page_last               9037
_journal_paper_doi               10.1039/c4dt00170b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C56 H76 Fe N3 O0.5 P2 Si2'
_chemical_formula_weight         973.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
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_cell_angle_alpha                112.44(2)
_cell_angle_beta                 103.21(3)
_cell_angle_gamma                92.15(4)
_cell_formula_units_Z            2
_cell_length_a                   10.497(7)
_cell_length_b                   15.346(10)
_cell_length_c                   19.860(14)
_cell_measurement_temperature    173(2)
_cell_volume                     2851(3)
_computing_cell_refinement       'Rigaku AFC10/Saturn 70 CCD'
_computing_data_collection       'Rigaku AFC10/Saturn 70 CCD'
_computing_data_reduction        'Rigaku AFC10/Saturn 70 CCD'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'ORTEP3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  ' CCD area detector '
_diffrn_measurement_method       ' phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.1265
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22573
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_correction_T_min  0.8283
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.350
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         12429
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.373
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_gt           0.1236
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2779
_refine_ls_wR_factor_ref         0.3221
_reflns_number_gt                7169
_reflns_number_total             12429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00170b2.cif
_cod_data_source_block           yfl10
_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/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 

 Adding full bibliography for 7031064--7031065.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C56 H76 Fe N3 O0.50 P2 Si2'
_cod_database_code               7031065