The Twinned Crystal Structure of 3,4-Dimethylpyridine Hydrobromide at 157K
Bolte, Michael; Kettner, Markus; Acta Crystallographica Section C 54 (1998) 963–964; doi:10.1107/S0108270198001164

data_2007438
_publ_section_title
;
 The Twinned Crystal Structure of 3,4-Dimethylpyridine Hydrobromide at
 157K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              963
_journal_page_last               964
_journal_paper_doi               10.1107/S0108270198001164
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C7 H10 N 1+, Br 1-'
_chemical_formula_sum            'C7 H10 Br N'
_chemical_formula_weight         188.07
_chemical_name_systematic
;
3,4-Dimethylpyridinehydrobromide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.9890(10)
_cell_angle_beta                 64.1520(10)
_cell_angle_gamma                89.997(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3367(7)
_cell_length_b                   7.7985(8)
_cell_length_c                   8.3960(9)
_cell_measurement_reflns_used    2247
_cell_measurement_temperature    157
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.00
_cell_volume                     399.85(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      157
_diffrn_measurement_device_type  'Siemens CCD three-circle diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3587
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  840
_diffrn_standards_number         76
_exptl_absorpt_coefficient_mu    5.055
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   'empirical \y scan (SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             188
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.415_(0.93\%A_from_Br1)
_refine_diff_density_min         -1.111_(0.80\%A_from_C41)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    'H atoms: see text below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_obs          .0617
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0429P)^2^+2.3936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1324
_refine_ls_wR_factor_obs         .1274
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                1243
_reflns_number_total             1386
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ha1209.cif
_cod_data_source_block           he22
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0429P)^2^+2.3936P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0429P)^2^+2.3936P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007438
_cod_database_fobs_code          2007438