Ferrocene-Based Tris(1-pyrazolyl)borates: A New Approach to Heterooligometallic Complexes and Organometallic Polymers Containing Transition Metal Atoms in the Backbone
Fabrizia Fabrizi de Biani; Frieder Jäkle; Michael Spiegler; Matthias Wagner; Piero Zanello; Inorganic Chemistry 36 (1997) 2103–2111; doi:10.1021/ic9612360

data_4323423
_publ_contact_author
;
       Dipl. Chem. Michael Spiegler
       Anorganisch-chemisches Institut der
       Technischen Universit\"at M\"unchen
       Lichtenbergstrasse 4
       D-85747 Garching bei M\"unchen
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_publ_contact_author_email       spiegler@trillian.anorg.chemie.tu-muenchen.de
_publ_contact_author_fax         '089 289 13473'
_publ_contact_author_phone       '089 289 14378'
_publ_section_title
;
 Ferrocene-Based Tris(1-pyrazolyl)borates: A New Approach to
 Heterooligometallic Complexes and Organometallic Polymers Containing
 Transition Metal Atoms in the Backbone
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2103
_journal_page_last               2111
_journal_paper_doi               10.1021/ic9612360
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C25 H25 B Fe Mo N6 O2'
_chemical_formula_weight         604.11
_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_date             13-Jan-97
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record
;
 13-Jan-97 Updated by the Author M.S.
;
_cell_angle_alpha                105.26(1)
_cell_angle_beta                 102.29(1)
_cell_angle_gamma                105.09(1)
_cell_formula_units_Z            2
_cell_length_a                   8.756(1)
_cell_length_b                   12.154(1)
_cell_length_c                   12.927(1)
_cell_measurement_reflns_used    1935
_cell_measurement_temperature    223
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     1221.6(2)
_computing_cell_refinement       'IPDS (STOE)'
_computing_data_collection       'IPDS (STOE)'
_computing_data_reduction        'IPDS (STOE)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223
_diffrn_measurement_device       'IPDS (STOE)'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  'equatorial mounted graphite'
_diffrn_radiation_source         'Enraf-Nonius Mo rotating anode FR 591'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15167
_diffrn_reflns_theta_max         24.87
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.14
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       prism
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.558
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_goodness_of_fit_obs   1.093
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         3926
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_obs          0.0295
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(fo^2^)+(0.0587P)^2^+0.9786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0879
_refine_ls_wR_factor_obs         0.0869
_reflns_number_observed          3741
_reflns_number_total             3926
_reflns_observed_criterion       >2sigma(i)
_cod_data_source_file            ic9612360.cif
_cod_data_source_block           wagc-w001
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(fo^2^)+(0.0587P)^2^+0.9786P] 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^)+(0.0587P)^2^+0.9786P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        ' C25 H25 B Fe Mo N6 O2'
_cod_database_code               4323423