Electronic Communication in Oligometallic Complexes with Ferrocene-Based Tris(1-pyrazolyl)borate Ligands
ShengLi Guo; Frank Peters; Fabrizia Fabrizi de Biani; Jan W. Bats; Eberhardt Herdtweck; Piero Zanello; Matthias Wagner; Inorganic Chemistry 40 (2001) 4928–4936; doi:10.1021/ic001199j

data_4320227
_publ_contact_author_address
;
 Institut f\"ur Organische Chemie
 Universit\"at Frankfurt
 Marie-Curie-Strasse 11
 D-60439 Frankfurt am Main
 Germany
;
_publ_contact_author_email       bats@chemie.uni-frankfurt.de
_publ_contact_author_fax         '+49 69 79829128'
_publ_contact_author_name        'Jan W. Bats'
_publ_contact_author_phone       '+49 69 79829124'
_publ_section_title
;
 Electronic Communication in Oligometallic Complexes with Ferrocene-Based
 Tris(1-pyrazolyl)borate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4928
_journal_page_last               4936
_journal_paper_doi               10.1021/ic001199j
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C38 H36 B2 Fe2 Li2 N12, 4(C6 H6)'
_chemical_formula_sum            'C62 H60 B2 Fe2 Li2 N12'
_chemical_formula_weight         1120.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                111.168(5)
_cell_angle_beta                 99.008(5)
_cell_angle_gamma                100.404(5)
_cell_formula_units_Z            1
_cell_length_a                   9.8951(5)
_cell_length_b                   11.5287(6)
_cell_length_c                   13.6197(7)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    193(1)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      9.5
_cell_volume                     1382.76(14)
_computing_cell_refinement       'IPDS (STOE)'
_computing_data_collection       'IPDS (STOE)'
_computing_data_reduction        'IPDS (STOE)'
_computing_molecular_graphics    'PLATON PLUTON (Spek, 1999)'
_computing_publication_material  'PLATON (Spek, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1992)'
_diffrn_ambient_temperature      193(1)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device       'IPDS (STOE)'
_diffrn_measurement_method       ' oscillation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17313
_diffrn_reflns_theta_full        24.63
_diffrn_reflns_theta_max         24.63
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.8504
_exptl_absorpt_correction_T_min  0.7852
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
; 
 not corrected
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       fragment
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0417P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                3475
_reflns_number_total             4384
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            ic001199j_1.cif
_cod_data_source_block           (1H-Li)2.4C6H6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0417P)^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^)+(0.0417P)^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               4320227