Titanium(II) and Titanium(III) Tetrahydroborates. Crystal Structures of [Li(Et2O)2][Ti2(BH4)5(PMe2Ph)4], Ti(BH4)3(PMe2Ph)2, and Ti(BH4)3(PEt3)2
Goedde, Dean M.; Girolami, Gregory S.; Inorganic Chemistry 45 (2006) 1380–1388; doi:10.1021/ic051556w

data_4331779
_publ_section_title
;
 Titanium(II) and Titanium(III) Tetrahydroborates. Crystal Structures of
 [Li(Et2O)2][Ti2(BH4)5(PMe2Ph)4], Ti(BH4)3(PMe2Ph)2, and Ti(BH4)3(PEt3)2
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1380
_journal_page_last               1388
_journal_paper_doi               10.1021/ic051556w
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C40 H84 B5 Li O2 P4 Ti2'
_chemical_formula_weight         877.74
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4470(5)
_cell_length_b                   18.1710(8)
_cell_length_c                   24.0671(10)
_cell_measurement_temperature    198(2)
_cell_volume                     5389.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_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  0.2025
_diffrn_reflns_av_sigmaI/netI    0.3399
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33164
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         12728
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.2839
_refine_ls_R_factor_gt           0.0929
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1976
_reflns_number_gt                4327
_reflns_number_total             12728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051556wsup1.cif
_cod_data_source_block           h22fsad
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4331779