Refinement of the molecular structure of benzhydrylamine hydrochloride
Goeta, A. E.; Punte, G.; Rivero, B. E.; Acta Crystallographica Section C 49 (1993) 1996–1998; doi:10.1107/S0108270193004469

data_2001246
_publ_section_title
;
 Refinement of the molecular structure of benzhydrylamine hydrochloride
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1996
_journal_page_last               1998
_journal_paper_doi               10.1107/S0108270193004469
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H14 Cl N'
_chemical_formula_weight         219.72
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.474(4)
_cell_length_b                   5.523(3)
_cell_length_c                   20.161(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      17
_cell_measurement_theta_min      5
_cell_volume                     2366.4(14)
_computing_cell_refinement       'CAD4 (Enraf-Nonius) software 1990'
_computing_data_collection       'CAD4 (Enraf-Nonius) software 1990'
_computing_data_reduction        'MoLEN (Enraf-Nonius) software 1990'
_computing_publication_material  'ORTEP (Johnson, 1965), MoLEN'
_computing_structure_refinement  'SHELX76 (Sheldrick,1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'ENRAF-NONIUS CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2391
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.877
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       0.0007
_refine_ls_goodness_of_fit_obs   1.91
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1115
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=k/(\s^2^(F)+0.000177F^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          1115
_reflns_number_total             1779
_reflns_observed_criterion       refl_observed_if_F_>_3.0_sigma(F)
_cod_data_source_file            cd1017.cif
_cod_data_source_block           cd1017_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=k/(\s^2^(F)+0.000177F^2^)' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=k/(\s^2^(F)+0.000177F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2366.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C13 H14 Cl1 N1'
_cod_database_code               2001246