2,6-Dimethylphenylammonium Chloride at 173 and 293 K
Linden, A.; James, B. D.; Liesegang, J.; Acta Crystallographica Section C 51 (1995) 2317–2320; doi:10.1107/S0108270195007918

data_2004082
_publ_section_title
;
 2,6-Dimethylphenylammonium Chloride at 173 and 293 K
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2317
_journal_page_last               2320
_journal_paper_doi               10.1107/S0108270195007918
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C8 H12 N 1+, Cl 1-'
_chemical_formula_sum            'C8 H12 Cl N'
_chemical_formula_weight         157.64
_chemical_name_common            '2,6-dimethylanilinium chloride'
_chemical_name_systematic        '2,6-dimethylphenylammonium chloride'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 94.84(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.766(2)
_cell_length_b                   8.566(1)
_cell_length_c                   8.136(1)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      12.0
_cell_volume                     886.5(2)
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Rigaku AFC-5R diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2316
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       plate
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.19
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.801
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_obs          0.0465
_refine_ls_shift/esd_max         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+(0.005F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0450
_refine_ls_wR_factor_obs         0.0390
_reflns_number_observed          1114
_reflns_number_total             2031
_reflns_observed_criterion       'I > 3\s(I)'
_cod_data_source_file            ab1275.cif
_cod_data_source_block           I_at_293K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+(0.005F~o~)^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~o~)+(0.005F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004082