Study of the N-H...H-B Dihydrogen Bond Including the Crystal Structure of BH3NH3 by Neutron Diffraction
Wim T. Klooster; Thomas F. Koetzle; Per E. M. Siegbahn; Thomas B. Richardson; Robert H. Crabtree; Journal of the American Chemical Society 121 (1999) 6337–6343; doi:10.1021/ja9825332

data_4116439
_publ_contact_author
;     Crabtree, R. H.
      Chemistry Department
      Yale University
      New Haven, CT 06511
      USA
;
_publ_contact_author_email       robert.crabtree@yale.edu
_publ_contact_author_fax         '203 432 6144'
_publ_contact_author_phone       '203 432 3925'
_publ_section_title
;
 Study of the N-H...H-B Dihydrogen Bond Including the Crystal Structure of
 BH3NH3 by Neutron Diffraction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6337
_journal_page_last               6343
_journal_paper_doi               10.1021/ja9825332
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'B H6 N'
_chemical_formula_weight         30.876
_chemical_name_systematic        'borane ammonia'
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.395(2)
_cell_length_b                   4.887(2)
_cell_length_c                   4.986(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      20
_cell_volume                     131.46(9)
_computing_cell_refinement       local
_computing_data_collection       local
_computing_data_reduction        local
_computing_structure_refinement  UPALS
_diffrn_ambient_temperature      200
_diffrn_measurement_device       'beamline H6M, HFBR'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'Be (002)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         reactor
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.0462
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            548
_diffrn_reflns_theta_max         45
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    10.369
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.780
_exptl_crystal_density_meas      yes
_exptl_crystal_density_method    calculated
_exptl_crystal_description       box
_exptl_crystal_size_max          1.5
_exptl_crystal_size_mid          0.66
_exptl_crystal_size_min          0.46
_refine_diff_density_max         '5 % of maximum'
_refine_diff_density_min         '5 % of maximum'
_refine_ls_goodness_of_fit_all   1.0467
_refine_ls_goodness_of_fit_obs   1.0158
_refine_ls_hydrogen_treatment    ref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     42
_refine_ls_number_reflns         207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2833
_refine_ls_R_factor_obs          0.1664
_refine_ls_shift/esd_max         .1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/(s^2(F))'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1602
_refine_ls_wR_factor_obs         0.1093
_reflns_number_observed          206
_reflns_number_total             548
_reflns_observed_criterion       >3sigma
_cod_data_source_file            ja9825332.cif
_cod_data_source_block           AmmBo
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        131.5(16)
_cod_original_formula_sum        'H6 N B'
_cod_database_code               4116439