3,5-Dicarboxy-2,6-dimethyl-4-(3-nitrophenyl)pyridinium Nitrate Monohydrate
Rowan, K. R.; Holt, E. M.; Acta Crystallographica Section C 53 (1997) 106–108; doi:10.1107/S0108270196011821

data_2005894
_publ_section_title
;
 3,5-Dicarboxy-2,6-dimethyl-4-(3-nitrophenyl)pyridinium Nitrate
 Monohydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              106
_journal_page_last               108
_journal_paper_doi               10.1107/S0108270196011821
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C15 H13 N2 O6 1+, N O3 1-, H2 O'
_chemical_formula_moiety         'C15 H15 N3 O10'
_chemical_formula_sum            'C15 H15 N3 O10'
_chemical_formula_weight         397.3
_chemical_name_systematic
;2,6-dimethyl-4-(3-nitrophenyl)pyridinium-3,5-dicarboxylate nitrate
 monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.12(1)
_cell_angle_beta                 84.45(1)
_cell_angle_gamma                67.87(1)
_cell_formula_units_Z            2
_cell_length_a                   8.813(1)
_cell_length_b                   9.597(1)
_cell_length_c                   12.805(2)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      12.18
_cell_volume                     942.8(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_structure_refinement  SHELXS86
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Syntex P4 four-circle'
_diffrn_measurement_method       \q/2\q
_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  0.0208
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3002
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         3.5
_diffrn_standards_decay_%        0.0001
_diffrn_standards_interval_time  97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       0.0015(6)
_refine_ls_extinction_method     'SHELXS86 (Sheldrick, 1990)'
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         2426
_refine_ls_R_factor_obs          .0460
_refine_ls_shift/esd_max         0.23
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0561
_reflns_number_observed          1314
_reflns_number_total             2416
_reflns_observed_criterion       F>5\s(F)
_cod_data_source_file            pa1241.cif
_cod_data_source_block           holt1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0008F^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) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        942.9(3)
_cod_database_code               2005894