Neutral and Cationic Paramagnetic Amino-amidinate Iron(II) Complexes:19F NMR Evidence for Interactions with Weakly Coordinating Anions
Sciarone, Timo J. J.; Nijhuis, Christian A.; Meetsma, Auke; Hessen, Bart; Organometallics 27 (2008) 2058–; doi:10.1021/om701155b

data_4070961
_publ_section_title
;
 Neutral and Cationic Paramagnetic Amino-amidinate Iron(II) Complexes:19F
 NMR Evidence for Interactions with Weakly Coordinating Anions
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2058
_journal_paper_doi               10.1021/om701155b
_journal_volume                  27
_journal_year                    2008
_chemical_compound_source        'by syntheses'
_chemical_formula_moiety         'C46 H64 Cl2 Fe2 N6'
_chemical_formula_sum            'C46 H64 Cl2 Fe2 N6'
_chemical_formula_weight         883.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   direct
_cell_angle_alpha                90
_cell_angle_beta                 116.03(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.889(2)
_cell_length_b                   9.889(1)
_cell_length_c                   16.661(1)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    180
_cell_measurement_theta_max      20.11
_cell_measurement_theta_min      18.37
_cell_volume                     2204.3(4)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'CAD4-UNIX software Version 5.1, 1994'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics
;
 PLUTO (Meetsma, 1999) 
 PLATON (Spek, 1994, 1996)
;
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
 DIRDIF-99 (Beurskens et al., 1999)
;
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
     Enraf Nonius CAD-4F diffractometer
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_detector
;
     scintillation NaI crystal with photomultiplier
;
_diffrn_radiation_monochromator  'perpendicular mounted graphite'
_diffrn_radiation_source         'fine focus sealed Philips Mo tube '
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5266
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization  effects, scale
 variation, but not for absorption and reduced to F~o~^2^
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        4.3
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.82
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'colorless transparent'
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4792
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_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1087P)^2^+0.2692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                3956
_reflns_number_total             4802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701155b-file002.cif
_cod_data_source_block           c23h32cl
_cod_depositor_comments
;
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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1087P)^2^+0.2692P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1087P)^2^+0.2692P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4070961