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_4320228
_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_formula_moiety         'C80 H108 B2 Cu Fe2 N12 , 2(C7 H8)'
_chemical_formula_sum            'C94 H124 B2 Cu Fe2 N12'
_chemical_formula_weight         1618.91
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-96
_cell_angle_alpha                96.530(9)
_cell_angle_beta                 101.598(11)
_cell_angle_gamma                102.849(9)
_cell_formula_units_Z            1
_cell_length_a                   10.541(4)
_cell_length_b                   13.099(5)
_cell_length_c                   16.609(7)
_cell_measurement_reflns_used    277
_cell_measurement_temperature    136(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     2159.9(15)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'CIF in SHELXL-96 (Sheldrick, 1996)'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1996)'
_diffrn_ambient_temperature      136(2)
_diffrn_measurement_device       SIEMENS_SMART
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1320
_diffrn_reflns_av_sigmaI/netI    0.2388
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10307
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   'numerical (SHELXTL, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       thin_rod
_exptl_crystal_F_000             863
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.507
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7197
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.509
_refine_ls_R_factor_all          0.2695
_refine_ls_R_factor_gt           0.1482
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.06P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2424
_refine_ls_wR_factor_ref         0.2880
_reflns_number_gt                3658
_reflns_number_total             7197
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic001199j_2.cif
_cod_data_source_block           3Cym-Cu.2C7H8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.06P)^2^] 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^)+(0.06P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2159.7(15)
_cod_database_code               4320228