Di(2-pyridinio)methanediol dinitrate
Sommerer, S.O.; Westcott, B.L.; Friebe, T.L.; Abboud, K.A.; Acta Crystallographica Section C 50 (1994) 2013–2015; doi:10.1107/S0108270194004488

data_2010267
_publ_section_title
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 Di(2-pyridinio)methanediol dinitrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2013
_journal_page_last               2015
_journal_paper_doi               10.1107/S0108270194004488
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C11 H12 N2 O2 2+,  2N O3 1-'
_chemical_formula_sum            'C11 H12 N4 O8'
_chemical_formula_weight         328.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 100.38(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.292(2)
_cell_length_b                   11.2190(10)
_cell_length_c                   12.481(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    295
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1417.5(4)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4597
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.13
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       blocks
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.03
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2906
_refine_ls_R_factor_obs          0.0481
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0617
_reflns_number_observed          2906
_reflns_number_total             4174
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            cr1106.cif
_cod_data_source_block           cr1106a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0004F]^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) +
0.0004F]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010267