Structure of hydrocotarnine hydrobromide
Seetharaman, J.; Rajan, S. S.; Srinivasan, R.; Acta Crystallographica Section C 49 (1993) 175–177; doi:10.1107/S0108270192008576

data_2002106
_publ_section_title
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 Structure of hydrocotarnine hydrobromide
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              175
_journal_page_last               177
_journal_paper_doi               10.1107/S0108270192008576
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C12 H16 N1 O3 +,Br1 -'
_chemical_formula_sum            'C12 H16 Br N O3'
_chemical_formula_weight         302.2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                72.07(3)
_cell_angle_beta                 88.69(3)
_cell_angle_gamma                78.94(4)
_cell_formula_units_Z            2
_cell_length_a                   7.345(2)
_cell_length_b                   8.865(3)
_cell_length_c                   10.644(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     646.7(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2623
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.34
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       'Crystal shape?'
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.4560
_refine_diff_density_min         -0.6527
_refine_ls_goodness_of_fit_obs   2.3
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2054
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.690
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 0.3866/[\s^2^(F)+0.005821F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          2054
_reflns_number_total             2333
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            al1012.cif
_cod_data_source_block           al1012_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
0.3866/[\s^2^(F)+0.005821F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 0.3866/[\s^2^(F)+0.005821F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        646.68
_cod_original_formula_sum        'C12 H16 Br1 N1 O3'
_cod_database_code               2002106