Influence of crystal environment on molecular conformation: <i>p</i>-bromo-<i>N</i>-(<i>p</i>-dimethylaminobenzylidene)aniline
Ahmet, M.T.; Silver, J.; Houlton, A.; Acta Crystallographica Section C 50 (1994) 1814–1818; doi:10.1107/S0108270194003252

data_2010192
_publ_section_title
;
 Influence of crystal environment on molecular conformation:
 <i>p</i>-bromo-<i>N</i>-(<i>p</i>-dimethylaminobenzylidene)aniline
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1814
_journal_page_last               1818
_journal_paper_doi               10.1107/S0108270194003252
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C15 H15 Br N2'
_chemical_formula_weight         303.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 111.570(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   10.778(2)
_cell_length_b                   23.669(10)
_cell_length_c                   11.483(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22
_cell_measurement_theta_min      16
_cell_volume                     2724.2(14)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11679
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.97
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_description       needle
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.51(6)
_refine_diff_density_min         -0.15(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.575
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     325
_refine_ls_number_reflns         2440
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         <0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s^2^(F)+(0.02F)^2^+1] (Killean & Lawrence, 1969)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          2440
_reflns_number_total             6706
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            hu1034.cif
_cod_data_source_block           hu1034_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+(0.02F)^2^+1]
(Killean & Lawrence, 1969)' 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)+(0.02F)^2^+1] (Killean & Lawrence,
1969)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2724.2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15 H15 Br1 N2'
_cod_database_code               2010192