(<i>S</i>)-1,10-Dimethoxy-2,9-dihydroxyaporphinium Chloride (Boldine Hydrochloride), C~19~H~22~NO~4~^+^.Cl^{-^}
Asencio, M.; Cassels, B. K.; Manríquez, V.; Boys, D.; Acta Crystallographica Section C 52 (1996) 1581–1583; doi:10.1107/S0108270195016805

data_2005052
_publ_section_title
;
 (<i>S</i>)-1,10-Dimethoxy-2,9-dihydroxyaporphinium Chloride (Boldine
 Hydrochloride), C~19~H~22~NO~4~^+^.Cl^{-^}
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1581
_journal_page_last               1583
_journal_paper_doi               10.1107/S0108270195016805
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C19 H22 N O4, Cl'
_chemical_formula_sum            'C19 H22 Cl N O4'
_chemical_formula_weight         363.8
_chemical_name_common            'Boldine hydrochloride'
_chemical_name_systematic
'[6a-(S)-1,10-dimethoxy-2-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.556(2)
_cell_length_b                   11.587(2)
_cell_length_c                   20.255(4)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    298
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     1773.4(7)
_computing_cell_refinement       'P3/P4-PC Diffractometer Program'
_computing_data_collection
'P3/P4-PC Diffractometer Program (Siemens, 1991)'
_computing_data_reduction        'XDISK in SHELXTL-Plus (Sheldrick, 1992)'
_computing_molecular_graphics    'XP in SHELXTL-Plus'
_computing_publication_material  'XPUBL in SHELXTL-Plus'
_computing_structure_refinement  'XLS in SHELXTL-Plus'
_computing_structure_solution    'XS in SHELXTL-Plus'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Siemens R3m/V 4-circle diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5023
_diffrn_reflns_reduction_process 4918
_diffrn_reflns_theta_max         35.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'every 100 reflections'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.19
_refine_ls_abs_structure_details 'Rogers (1981)'
_refine_ls_abs_structure_Rogers  1.22(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     249
_refine_ls_number_reflns         2818
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_obs          0.0409
_refine_ls_shift/esd_max         0.057
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0006F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0512
_refine_ls_wR_factor_obs         0.0466
_reflns_number_observed          2818
_reflns_number_total             4887
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pt1029.cif
_cod_data_source_block           bol
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w = 1/[\s^2^(F)+0.0006F^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)+0.0006F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1773.5(9)
_cod_original_sg_symbol_Hall     P_2ac_2ab
_cod_database_code               2005052