A (2<i>R</i>,5<i>S</i>)-2-<i>o</i>-anisyl-3-oxa-1-aza-2-phosphabicyclo[3.3.0]octane–borane complex
Brunel, J.M.; Buono, G.; Baldy, A.; Feneau-Dupont, J.; Declercq, J.P.; Acta Crystallographica Section C 50 (1994) 954–955; doi:10.1107/S0108270193011606

data_2009768
_publ_section_title
;A
 (2<i>R</i>,5<i>S</i>)-2-<i>o</i>-anisyl-3-oxa-1-aza-2-phosphabicyclo[3.3.0]octane--borane
 complex
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              954
_journal_page_last               955
_journal_paper_doi               10.1107/S0108270193011606
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C12 H19 B1 N1 O2 P1'
_chemical_formula_sum            'C12 H19 B N O2 P'
_chemical_formula_weight         251.1
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.1970(10)
_cell_length_b                   8.2700(10)
_cell_length_c                   22.6840(10)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    291
_cell_measurement_theta_max      35
_cell_measurement_theta_min      15
_cell_volume                     1350.1(3)
_diffrn_measurement_device       'Huber four-circle'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2927
_diffrn_reflns_theta_max         67
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.65
_refine_ls_goodness_of_fit_obs   0.6
_refine_ls_hydrogen_treatment    'H-atom treatment ?'
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2217
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^ + 0.01823F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          2217
_reflns_number_total             2927
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            du1059.cif
_cod_data_source_block           du1059_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^ + 0.01823F^2^)' 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^ +
0.01823F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1350.1(2)
_cod_original_formula_sum        'C12 H19 B1 N1 O2 P1'
_cod_database_code               2009768