Benzyl anion abstraction from a (β-diiminato)Fe(ii) benzyl complex
Sciarone, Timo J.J.; Meetsma, Auke; Hesssen, Bart; Teuben, Jan H.; Chemical Communications  (2002) 1580–; doi:10.1039/b204454d

data_7111230
_publ_section_title
;
 Benzyl anion abstraction from a (\b-diiminato)Fe(ii) benzyl complex
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1580
_journal_paper_doi               10.1039/b204454d
_journal_year                    2002
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C54 H48 B F15 Fe N2'
_chemical_formula_sum            'C54 H48 B F15 Fe N2'
_chemical_formula_weight         1076.62
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '2001-11-08  16:04:43'
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 113.282(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   44.806(3)
_cell_length_b                   13.349(1)
_cell_length_c                   17.780(1)
_cell_measurement_reflns_used    1379
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      17.85
_cell_measurement_theta_min      2.29
_cell_volume                     9768.5(12)
_computing_cell_refinement       'SAINT, Bruker Version 6.02A, 2000'
_computing_data_collection       'SMART, Bruker Version 5.264, 2001'
_computing_data_reduction        'XPREP, Bruker Version 5.1/NT, 2000'
_computing_molecular_graphics
;
PLUTO (Meetsma, 2001) 
PLATON (Spek, 1994)
;
_computing_publication_material
;
PLATON (Spek, 1990)
SHELXL (Sheldrick, 1997)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR-97 (Altomare et al., 1997)
;
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '4096x4096 / 62x62 (binned 512)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker Smart Apex 
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_detector
;
CCD area-detector
;
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3431
_diffrn_reflns_av_sigmaI/netI    0.4426
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34522
_diffrn_reflns_reduction_process
;
Intensity data were corrected for Lorentz and polarization
effects, decay and absorption and reduced to F~o~^2^
using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001)
;
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.9682
_exptl_absorpt_correction_T_min  0.9416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, Bruker, 2000))'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00050(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         11209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.3106
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.158
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                3022
_reflns_number_total             11209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204454dsup1.cif
_cod_data_source_block           c54h48bf
_cod_depositor_comments
;
 Correcting a typo in a data name by changing it from
 '_geom_hbond_atom_site_label_d:wq' to '_geom_hbond_atom_site_label_D'.

 Antanas Vaitkus,
 2017-03-03

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7111230
_vrn_publ_code_void_volume       71.0
_vrn_publ_code_meas_time         13.5