Formation of the monoanion [Ar*P(BH3)(µ-BH2)2H]‒ with a symmetrically bridging hydride from the attempted synthesis of the dianion [Ar*P(BH3)3]2‒
Rudzevich, Valentyn L.; Gornitzka, Heinz; Romanenko, Vadim D.; Bertrand, Guy; Chemical Communications  (2001) 1634–; doi:10.1039/b105030n

data_7115043
_publ_section_title
;
 Formation of the monoanion [Ar*P(BH3)(&#x00B5;-BH2)2H]-- with a
 symmetrically bridging hydride from the attempted synthesis of the
 dianion [Ar*P(BH3)3]2--
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1634
_journal_paper_doi               10.1039/b105030n
_journal_year                    2001
_chemical_formula_sum            'C33 H61 B3 Li O2 P'
_chemical_formula_weight         560.16
_chemical_name_systematic
; 
? 
;
_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_method           SHELXL-97
_cell_angle_alpha                96.708(2)
_cell_angle_beta                 98.842(2)
_cell_angle_gamma                91.449(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8395(8)
_cell_length_b                   11.2345(9)
_cell_length_c                   16.5435(13)
_cell_measurement_reflns_used    7292
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      29.382
_cell_measurement_theta_min      2.267
_cell_volume                     1792.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10510
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.494284
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7210
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0742P)^2^+0.7401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                6019
_reflns_number_total             7210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105030n.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115043