Sodium pyridine-3-carboxylate
Forsyth, Craig M.; Dean, Pamela M.; MacFarlane, Douglas R.; Acta Crystallographica Section C 63 (2007) m169–m170; doi:10.1107/S0108270107009936

data_2015884
_publ_section_title
;
 Sodium pyridine-3-carboxylate
;
_journal_coeditor_code           DN2134
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m169
_journal_page_last               m170
_journal_paper_doi               10.1107/S0108270107009936
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Na +, C6 H4 N1 O2 -'
_chemical_formula_moiety         'Na +, C6 H4 N1 O2 -'
_chemical_formula_sum            'C6 H4 N Na O2'
_chemical_formula_weight         145.09
_chemical_melting_point          234.0
_chemical_name_common            'sodium nicotinate'
_chemical_name_systematic
;
Sodium 3-pyridine-3-carboxylate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.935(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   20.1983(7)
_cell_length_b                   14.1880(5)
_cell_length_c                   6.3000(2)
_cell_measurement_reflns_used    19330
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      3.39
_cell_volume                     1778.34(13)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SMART (or SAINT?)'
_computing_molecular_graphics    'PLATON (Spek, 2003) and Pov-Ray (Cason, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX KappaCCD'
_diffrn_measurement_method       '0.5 deg frames in \f and \w'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            18325
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_correction_T_min  0.9571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+1.4549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                1954
_reflns_number_total             2040
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            dn2134.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C6 H4 N1 Na1 O2'
_cod_database_code               2015884
_cod_database_fobs_code          2015884