Stereochemistry of Boron-Functionalized (Dioximato)iron(II) Complexes. Control of Nonbonded Interactions on Soft Conformational Surfaces
Isak Vernik; Dennis V. Stynes; Inorganic Chemistry 35 (1996) 6210–6220; doi:10.1021/ic9602761

data_4323933
_publ_contact_author
;
 Dennis V. Stynes
 York University
 North York
 Ontario
 Canada
 M3J 1P3
;
_publ_section_title
;
 Stereochemistry of Boron-Functionalized (Dioximato)iron(II) Complexes.
 Control of Nonbonded Interactions on Soft Conformational Surfaces
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6210
_journal_page_last               6220
_journal_paper_doi               10.1021/ic9602761
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C40 H46 B2 Fe N6 O4'
_chemical_formula_weight         752.30
_chemical_name_common            '[Fe((DMG)BPh2)2(BuCN)2]'
_chemical_name_systematic
; 
 bis(butyronitrile)bis(dimethylglyoximato(diphenylborato))iron(II)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.944(2)
_cell_length_b                   11.348(2)
_cell_length_c                   19.864(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1978.3(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       2theta-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.2389
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4662
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.08
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.429
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.761
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.761
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.2033
_refine_ls_R_factor_obs          0.0648
_refine_ls_shift/esd_max         0.038
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1552
_refine_ls_wR_factor_obs         0.1209
_reflns_number_observed          1138
_reflns_number_total             3485
_reflns_observed_criterion       >4sigma(I)
_cod_data_source_file            ic9602761_08.cif
_cod_data_source_block           12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.0000P] 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^)+(0.0493P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323933