Amodiaquinium dichloride dihydrate from laboratory powder diffraction data
Llinàs, Antonio; Fábián, László; Burley, Jonathan C.; Van de Streek, Jacco; Goodman, Jonathan M.; Acta Crystallographica Section E 62 (2006) o4196–o4199; doi:10.1107/S1600536806033691

data_2210149
_publ_section_title
;
 Amodiaquinium dichloride dihydrate from laboratory powder diffraction
 data
;
_journal_coeditor_code           CI2110
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4196
_journal_page_last               o4199
_journal_paper_doi               10.1107/S1600536806033691
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H24 Cl1 N3 O 2+ , 2Cl - , 2H2 O'
_chemical_formula_moiety         'C20 H24 Cl1 N3 O 2+ , 2Cl - , 2H2 O'
_chemical_formula_sum            'C20 H28 Cl3 N3 O3'
_chemical_formula_weight         464.8
_chemical_name_common            'Amodiaquinium dihydrochloride dihydrate'
_chemical_name_systematic
;
5-[(7-chloroquinolinium-4-yl)amino]-2-hydroxybenzyl}dimethylammonium
dichloride dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.9632(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.83868(10)
_cell_length_b                   26.9917(5)
_cell_length_c                   10.80804(18)
_cell_measurement_temperature    298
_cell_volume                     2283.70(6)
_computing_cell_refinement       'GSAS (Larson & Von Dreele, 2000)'
_computing_data_collection       'Stoe software [Please specify]'
_computing_molecular_graphics    'MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'vi (http://www.vim.org/)'
_computing_structure_refinement  GSAS
_computing_structure_solution    'DASH (David <i>et al.</i>,  2004)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe linear PSD'
_diffrn_radiation_monochromator  'primary focusing, Ge 111'
_diffrn_radiation_type           'Co K\a~1~'
_diffrn_radiation_wavelength     1.78892
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            947
_exptl_absorpt_coefficient_mu    0
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             976
_refine_diff_density_max         0.09502
_refine_diff_density_min         -0.01004
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.29
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           sparse
_refine_ls_number_parameters     181
_refine_ls_number_restraints     164
_refine_ls_shift/su_max          0.14
_refine_ls_shift/su_mean         0.01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ci2110.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (89
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (88 times).

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 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'N' changed to 'n'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (89
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (88 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2283.6(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210149