Scandium and yttrium metallocene borohydride complexes: comparisons of (BH(4))(1-)vs. (BPh(4))(1-) coordination and reactivity.
Demir, Selvan; Siladke, Nathan A.; Ziller, Joseph W.; Evans, William J.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9659–9666; doi:10.1039/c2dt30861d

data_7019881
_publ_section_title
;
 Scandium and yttrium metallocene borohydride complexes: comparisons of
 (BH(4))(1-)vs. (BPh(4))(1-) coordination and reactivity.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9659
_journal_page_last               9666
_journal_paper_doi               10.1039/c2dt30861d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C22 H38 B O Y'
_chemical_formula_weight         418.24
_space_group_IT_number           2
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_atom_sites_solution_primary     direct
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_cell_length_a                   8.6457(3)
_cell_length_b                   16.8105(6)
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_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.27
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_cell_volume                     2208.56(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
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_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    2.647
_exptl_absorpt_correction_T_max  0.7595
_exptl_absorpt_correction_T_min  0.5244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             888
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_exptl_crystal_size_min          0.11
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_refine_ls_R_factor_all          0.0385
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+0.8523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                8804
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30861d.txt
_cod_data_source_block           sd1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1891 2012-01-12 08:04:46Z andrius 

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:

'_atom_sites_solution_hydrogens' value 'difmap & geom' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7019881