Structural Studies of a Borane-Modified Phosphate Diester Linkage: Ab Initio Calculations on the Dimethylboranophosphate Anion and the Single-Crystal X-ray Structure of Its Diisopropylammonium Salt
Jack S. Summers; Diana Roe; Paul D. Boyle; Michael Colvin; Barbara Ramsay Shaw; Inorganic Chemistry 37 (1998) 4158–4159; doi:10.1021/ic971435z

data_4322949
_publ_contact_author_address
;
Department of Chemistry
Duke University
Durham, NC 27706
;
_publ_contact_author_email       brs@chem.duke.edu
_publ_contact_author_fax         1(919)6601501
_publ_contact_author_name        'Barbara Ramsay Shaw'
_publ_contact_author_phone       1(919)6601551
_publ_section_title
;
 Structural Studies of a Borane-Modified Phosphate Diester Linkage: Ab
 Initio Calculations on the Dimethylboranophosphate Anion and the
 Single-Crystal X-ray Structure of Its Diisopropylammonium Salt
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4158
_journal_page_last               4159
_journal_paper_doi               10.1021/ic971435z
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'C8 H25 N O3 P B '
_chemical_formula_sum            'C8 H25 B N O3 P'
_chemical_formula_weight         225.07
_chemical_name_systematic
;
bis(isopropylammonium)dimethylboranophosphate
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.649(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.6242(5)
_cell_length_b                   12.9089(8)
_cell_length_c                   11.6897(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.00
_cell_measurement_theta_min      16.00
_cell_volume                     1449.36(14)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4230
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .17
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             496.54
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .20
_refine_diff_density_max         .28
_refine_diff_density_min         -.14
_refine_ls_extinction_coef       0.14(9)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.42
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2501
_refine_ls_R_factor_all          .050
_refine_ls_R_factor_obs          .049
_refine_ls_shift/esd_max         .000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(\s^2^(F)+ .0007F^2^) '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .060
_refine_ls_wR_factor_obs         .059
_reflns_number_observed          2512
_reflns_number_total             4194
_reflns_observed_criterion       'Inet > 1.0\s(Inet)'
_cod_data_source_file            ic971435z.cif
_cod_data_source_block           (MeO)~2~P(O)BH~3~^-^
_cod_depositor_comments
;
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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C8 H25 N O3 P B '
_cod_database_code               4322949