Conformation of 4,4'-dichloro-<i>N</i>,<i>N</i>-diethylbenzhydrylamine
Castelletto, V.; Punte, G.; Rivero, B. E.; Bruno Blanch, L.; Acta Crystallographica Section C 49 (1993) 1998–2000; doi:10.1107/S010827019300143X

data_2001247
_publ_section_title
;
 Conformation of 4,4'-dichloro-<i>N</i>,<i>N</i>-diethylbenzhydrylamine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1998
_journal_page_last               2000
_journal_paper_doi               10.1107/S010827019300143X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C17 H18 Cl2 N, H Cl'
_chemical_formula_sum            'C17 H19 Cl3 N'
_chemical_formula_weight         344.7
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90
_cell_angle_beta                 112.97(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.865(3)
_cell_length_b                   11.9160(10)
_cell_length_c                   13.550(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    295
_cell_measurement_theta_max      14
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_computing_cell_refinement       'CAD-4 software  (Enraf-Nonius, 1990)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1990)'
_computing_data_reduction        'MolEN software (Enraf-Nonius, 1990)'
_computing_publication_material  'ORTEP (Johnson, 1965); MolEN'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
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_diffrn_measurement_device       'ENRAF-NONIUS CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7093
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  100
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_exptl_absorpt_coefficient_mu    0.514
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_exptl_absorpt_correction_type
;
Empirical (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            Colourless
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_refine_ls_weighting_details     'w = k/(\s^2^(F)+0.000226F^2^)'
_refine_ls_weighting_scheme      calc
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;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
k/(\s^2^(F)+0.000226F^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)+0.000226F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1764.0(10)
_cod_original_sg_symbol_H-M      P2~1~/n
_cod_database_code               2001247