(1<i>R</i>,2<i>R</i>)-1,2-Diphenyl-1,2-ethanediamine monohydrobromide
Ferguson, G.; Gallagher, J. F.; Fullwood, R.; Parker, D.; Acta Crystallographica Section C 48 (1992) 2273–2275; doi:10.1107/S0108270192008953

data_2000416
_publ_section_title
;
 (1<i>R</i>,2<i>R</i>)-1,2-Diphenyl-1,2-ethanediamine monohydrobromide
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2273
_journal_page_last               2275
_journal_paper_doi               10.1107/S0108270192008953
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C14 H17 N2+,Br-'
_chemical_formula_sum            'C14 H17 Br N2'
_chemical_formula_weight         293.20
_chemical_name_systematic
;
(1R,2R)-1,2-diphenyl-1,2-ethanediamine monohydrobromide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 96.078(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   6.1749(4)
_cell_length_b                   8.0494(4)
_cell_length_c                   14.0057(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      15.00
_cell_volume                     692.23(6)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2997
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.92
_exptl_absorpt_correction_T_max  0.5302
_exptl_absorpt_correction_T_min  0.3107
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       plate
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_Rogers  1.02(2)
_refine_ls_extinction_coef       31E2(4)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.09
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2578
_refine_ls_R_factor_all          0.027
_refine_ls_R_factor_obs          0.021
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.028
_refine_ls_wR_factor_obs         0.026
_reflns_number_observed          2578
_reflns_number_total             2866
_reflns_observed_criterion       'Inet > 3.0\s(Inet)'
_cod_data_source_file            ab1027.cif
_cod_data_source_block           ab1027_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0004F^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)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2000416