Reactions of the Cobaltaborane 2,4-{(η5-C5Me5)Co}2B3H7with Metal Fragments. Synthesis and Characterization ofnido-1-{(η5-C5Me5)Co}-2-{(CO)3Fe}B3H7andarachno-(η5-C5Me5)(CO)CoB3H7
Lei, Xinjian; Shang, Maoyu; Fehlner, Thomas P.; Organometallics 17 (1998) 1558–; doi:10.1021/om980010x

data_4078397
_publ_section_title
;
 Reactions of the Cobaltaborane 2,4-{(\h5-C5Me5)Co}2B3H7with Metal
 Fragments. Synthesis and Characterization
 ofnido-1-{(\h5-C5Me5)Co}-2-{(CO)3Fe}B3H7andarachno-(\h5-C5Me5)(CO)CoB3H7
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1558
_journal_paper_doi               10.1021/om980010x
_journal_volume                  17
_journal_year                    1998
_chemical_formula_sum            'C11 H22 B3 Co O'
_chemical_formula_weight         261.65
_chemical_name_systematic
; 
 (Me5Cp)Co(CO)(B3H7)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.739(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0216(11)
_cell_length_b                   27.298(2)
_cell_length_c                   8.0282(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     1429.4(3)
_computing_cell_refinement       'CAD4 (Enraf-Nonius, 1977)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'SDP_Package (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEP-III (Johnson, 1996)'
_computing_publication_material  'SHELXTL-V5 (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \q/2\q
_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  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2712
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        16.2
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.9983
_exptl_absorpt_correction_T_min  0.8563
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block-like
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.157
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_hydrogen_treatment
;
Methyl hydrogen atoms were refined with riding model and borane ones
isotropically
with bond length restraints.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2485
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.355
_refine_ls_restrained_S_obs      1.116
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_obs          0.0470
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+1.7149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1505
_refine_ls_wR_factor_obs         0.1168
_reflns_number_observed          2240
_reflns_number_total             2510
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om980010x.cif
_cod_data_source_block           f9708
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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^)+(0.0466P)^2^+1.7149P] 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^)+(0.0466P)^2^+1.7149P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4078397