<i>cis</i>-8,10-Di-<i>n</i>-propyllobelidiol Hydrochloride Dihydrate
Miguel, O. G.; Pizzolatti, M. G.; Yunes, R. A.; Vencato, I.; Calixto, J. B.; Santos, A. R. S.; Contin, A.; Moreira, E. A.; Acta Crystallographica Section C 52 (1996) 1223–1225; doi:10.1107/S0108270195014636

data_2004836
_publ_contact_author
;
    Dr Ivo Vencato
    Depto. F\'isica - UFSC
    88040 - 900 Florian\'opolis, SC
    Brazil
;
_publ_section_title
;
 <i>cis</i>-8,10-Di-<i>n</i>-propyllobelidiol Hydrochloride Dihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1223
_journal_page_last               1225
_journal_paper_doi               10.1107/S0108270195014636
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C16 H34 N O2 + , Cl - , 2H2 O'
_chemical_formula_moiety         'C16 H38 Cl N O4'
_chemical_formula_sum            'C16 H38 Cl N O4'
_chemical_formula_weight         343.93
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source
;
 International Tables for X-ray Crystallography (1974, Vol.IV)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.752(2)
_cell_length_b                   27.084(5)
_cell_length_c                   17.973(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      13.49
_cell_measurement_theta_min      9.70
_cell_volume                     4260.3(13)
_computing_cell_refinement       'MolEN   (Fair, 1990)'
_computing_data_collection       'CAD4-EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SIR92   (Altomare et al., 1992)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4237
_diffrn_reflns_theta_max         24.96
_diffrn_standards_decay_%        5.6
_diffrn_standards_interval_time  40
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.279
_refine_ls_extinction_coef       10.1E-8(5)
_refine_ls_extinction_method     'SHELX76  (Sheldrick, 1976)'
_refine_ls_goodness_of_fit_obs   4.45
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1617
_refine_ls_R_factor_obs          0.0609
_refine_ls_shift/esd_max         0.16
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 3.1873/[\s^2^(F) + 0.000353 F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0670
_reflns_number_observed          1617
_reflns_number_total             2645
_reflns_observed_criterion       'F > 6.0\s(F)'
_cod_data_source_file            bk1156.cif
_cod_data_source_block           default
_cod_depositor_comments
;
 Commenting out the incomplete symmetry operator list:
        
_cod_original_cell_volume        4260(2)
_cod_database_code               2004836