Three 2,4,6-trimethylpyridine–benzoic acid complexes at 150K
Foces-Foces, C.; Llamas-Saiz, A.L.; Lorente, P; Golubev, N.S.; Limbach, H.-H.; Acta Crystallographica Section C 55 (1999) 377–381; doi:10.1107/S0108270198013766

data_2008209
_publ_section_title
;
 Three 2,4,6-trimethylpyridine--benzoic acid complexes at 150K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              377
_journal_page_last               381
_journal_paper_doi               10.1107/S0108270198013766
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C8 H12 N +C7 H4 N O4 -'
_chemical_formula_sum            'C15 H16 N2 O4'
_chemical_formula_weight         288.302
_chemical_melting_point          423
_chemical_name_systematic
'2,4,6-Trymethylpyridinium ortho-nitro-benzoate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   25.732(3)
_cell_length_b                   7.8359(4)
_cell_length_c                   13.9540(10)
_cell_measurement_reflns_used    85
_cell_measurement_temperature    150
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2
_cell_volume                     2813.6(4)
_computing_cell_refinement       'LSUCRE (Appleman, 1984)'
_computing_data_collection       'Philips PW1100 (Hornstra & Vossers, 1973)'
_computing_data_reduction        'xtal_DIFDAT_SORTRF_ADDREF (Hall et al., 1992)'
_computing_molecular_graphics    xtal_ORTEP
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'Philips PW1100 diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'scaled tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .011
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2396
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         65.07
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.8305
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.33
_refine_diff_density_max         .24
_refine_diff_density_min         -.36
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_coef       '9.6(3) x 10^2^'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   .944
_refine_ls_goodness_of_fit_obs   .947
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     195
_refine_ls_number_reflns         1977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .068
_refine_ls_R_factor_obs          .059
_refine_ls_shift/esd_max         .025
_refine_ls_shift/esd_mean        .009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = k{(A + BFo)^2^[C + D(sin\q)/\l]}^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .077
_refine_ls_wR_factor_obs         .07
_reflns_number_observed          1977
_reflns_number_total             2396
_reflns_observed_criterion       refl_observed_if_I____>2.000_sigma(I___)
_cod_data_source_file            bm1262.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'None' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = k{(A + BFo)^2^[C +
D(sin\q)/\l]}^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = k{(A + BFo)^2^[C + D(sin\q)/\l]}^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2813.6(5)
_cod_original_sg_symbol_Hall     -P_2ac_2ab
_cod_database_code               2008209
_cod_database_fobs_code          2008209