Methylphenylammonium Hydrogen 2,6-Pyridinedicarboxylate at 158K
Ng, Seik Weng; Turnbull, Mark M.; Acta Crystallographica Section C 54 (1998) 1025–1027; doi:10.1107/S0108270198001590

data_2007450
_publ_section_title
;
 Methylphenylammonium Hydrogen 2,6-Pyridinedicarboxylate at 158K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1025
_journal_page_last               1027
_journal_paper_doi               10.1107/S0108270198001590
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C7 H10 N 1+ , C7 H4 N O4 1-'
_chemical_formula_sum            'C14 H14 N2 O4'
_chemical_formula_weight         274.27
_chemical_name_common            'Methylphenylammonium hydrogen dipicolinate'
_chemical_name_systematic
;
 Methylphenylammonium hydrogen 2,6-pyridinecarboxylate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.41(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.834(2)
_cell_length_b                   8.841(2)
_cell_length_c                   12.889(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4.0
_cell_volume                     1346.1(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1990)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      158(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.134
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2843
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        None
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'Triangular block'
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.252
_refine_ls_extinction_coef       'Not refined'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.737
_refine_ls_goodness_of_fit_obs   0.955
_refine_ls_hydrogen_treatment
;
 O- and N-bonded H atoms were located and refined; riding model for the
 C-bonded H atoms, with U = 1.5U~eq~(C).
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.737
_refine_ls_restrained_S_obs      0.955
_refine_ls_R_factor_all          0.103
_refine_ls_R_factor_obs          .042
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0229P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.071
_refine_ls_wR_factor_obs         .068
_reflns_number_observed          1167
_reflns_number_total             2372
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            ka1269.cif
_cod_data_source_block           ka1269
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_exptl_crystal_density_meas' value 'Not measured' 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 'calc w =
1/[\s^2^(Fo^2^)+(0.0229P)^2^] 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^)+(0.0229P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

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               2007450