(1-Ferrocenyl-η6-borabenzene)(η5-cyclopentadienyl)cobalt(1+): A New Heterobimetallic Basic NLO Chromophore,
Ute Hagenau; Jürgen Heck; Eric Hendrickx; André Persoons; Thomas Schuld; Hans Wong; Inorganic Chemistry 35 (1996) 7863–7866; doi:10.1021/ic960443x

data_4323997
_publ_section_title
;
 (1-Ferrocenyl-\h6-borabenzene)(\h5-cyclopentadienyl)cobalt(1+): A New
 Heterobimetallic Basic NLO Chromophore,
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7863
_journal_page_last               7866
_journal_paper_doi               10.1021/ic960443x
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C20 H19 B Co F6 Fe P'
_chemical_formula_weight         529.91
_chemical_name_common
;
Ferrocenyl(eta6-boratabenzol)(eta5-cyclopentadienyl)cobalt-hexafluorophosphat; 
;
_chemical_name_systematic
; 
Ferrocenyl(eta6-boratabenzol)(eta5-cyclopentadienyl)cobalt-hexafluorophosphat
;
_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                 96.38(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.541(3)
_cell_length_b                   17.647(5)
_cell_length_c                   10.965(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2027.0(10)
_computing_cell_refinement       'Y290 (D.Abeln, J. Kopf)'
_computing_data_collection       'Y290 (D.Abeln, J.Kopf)'
_computing_data_reduction        'Wattshel (Kopf, 1987)'
_computing_molecular_graphics    'SHELXTL PLUS (Siemens, 1992)'
_computing_publication_material  'SHELX-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Hilger and Watts diffractometer'
_diffrn_measurement_method       '2\q/w scans'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8543
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            dark_blue
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.35mm
_exptl_crystal_size_mid          0.25mm
_exptl_crystal_size_min          0.20mm
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.115
_refine_ls_goodness_of_fit_obs   1.144
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5942
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.112
_refine_ls_restrained_S_obs      1.140
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_obs          0.0588
_refine_ls_shift/esd_max         0.174
_refine_ls_shift/esd_mean        0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0767P)^2^+1.4294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1579
_refine_ls_wR_factor_obs         0.1397
_reflns_number_observed          4486
_reflns_number_total             5942
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960443x.cif
_cod_data_source_block           ts1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not determined' 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^)+(0.0767P)^2^+1.4294P] 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^)+(0.0767P)^2^+1.4294P] 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               4323997