(2<i>R</i>,5<i>S</i>)-2,3-Diphenyl-1,3,2-diazaphosphabicyclo[3.3.0]octane–Borane
Brunel, J. M.; Buono, G.; Baldy, A.; Feneau-Dupont, J.; Declercq, J.-P.; Acta Crystallographica Section C 52 (1996) 1316–1317; doi:10.1107/S0108270195013631

data_2004871
_publ_section_title
(2<i>R</i>,5<i>S</i>)-2,3-Diphenyl-1,3,2-diazaphosphabicyclo[3.3.0]octane--Borane
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1316
_journal_page_last               1317
_journal_paper_doi               10.1107/S0108270195013631
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C17 H22 B1 N2 P1'
_chemical_formula_sum            'C17 H22 B N2 P'
_chemical_formula_weight         296.16
_space_group_IT_number           19
_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                   10.197(2)
_cell_length_b                   9.086(2)
_cell_length_c                   17.807(5)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    291
_cell_measurement_theta_max      35
_cell_measurement_theta_min      15
_cell_volume                     1649.8(7)
_diffrn_measurement_device       'Huber four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2969
_diffrn_reflns_theta_max         67
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.47
_refine_ls_hydrogen_treatment    'H atoms isotropic with common U = 0.094\%A^2^'
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2793
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0318F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          2793
_reflns_number_total             2969
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            du1093.cif
_cod_data_source_block           du1093a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0318F^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^(F) +
0.0318F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1649.8(6)
_cod_original_formula_sum        'C17 H22 B1 N2 P1'
_cod_database_code               2004871