Bis(pyridiniopropionate) hydrogen bromide
Chen, X.-M.; Mak, T.C.W.; Acta Crystallographica Section C 50 (1994) 1807–1809; doi:10.1107/S0108270194001150

data_2010180
_publ_section_title
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 Bis(pyridiniopropionate) hydrogen bromide
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1807
_journal_page_last               1809
_journal_paper_doi               10.1107/S0108270194001150
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C16 H18 N2 O4,H1 Br1'
_chemical_formula_sum            'C16 H19 Br N2 O4'
_chemical_formula_weight         383.2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 103.63(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   32.108(6)
_cell_length_b                   9.244(2)
_cell_length_c                   12.043(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7.5
_cell_volume                     3473.8(13)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4143
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        +-2.0
_diffrn_standards_interval_count 125
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.36
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   'empirical, \y-scan'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.72
_refine_ls_extinction_coef       '\c = 0.00004'
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.35
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2316
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^|F~o~| + 0.002|F~o~|^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.076
_reflns_number_observed          2316
_reflns_number_total             3953
_reflns_observed_criterion       F~o~>=6.0\s(F~o~)
_cod_data_source_file            hl1048.cif
_cod_data_source_block           hl1048_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/(\s^2^|F~o~| +
0.002|F~o~|^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~o~| + 0.002|F~o~|^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3474.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C16 H19 Br1 N2 O4'
_cod_database_code               2010180