Three 4-aminoquinolines of antimalarial interest
Bourne, Susan A.; De Villiers, Katherine; Egan, Timothy J.; Acta Crystallographica Section C 62 (2006) o53–o57; doi:10.1107/S0108270105041235

data_2014357
_publ_section_title
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 Three 4-aminoquinolines of antimalarial interest
;
_journal_coeditor_code           HJ1079
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o53
_journal_page_last               o57
_journal_paper_doi               10.1107/S0108270105041235
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C15 H22 Cl N3 2+ , 2H2 O4 P - , H3 O4 P'
_chemical_formula_moiety         'C15 H22 Cl N3 2+ , 2H2 O4 P - , H3 O4 P'
_chemical_formula_sum            'C15 H29 Cl N3 O12 P3'
_chemical_formula_weight         571.77
_chemical_melting_point          467.0(10)
_chemical_name_systematic
;
7-chloro-4-[2-(diethylammonio)ethylamino]quinolinium bis(dihydrogenphosphate)
phosphoric acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                79.5520(10)
_cell_angle_beta                 88.0190(10)
_cell_angle_gamma                72.3360(10)
_cell_formula_units_Z            4
_cell_length_a                   11.0960(2)
_cell_length_b                   14.6481(3)
_cell_length_c                   15.1797(4)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      1.48
_cell_volume                     2311.38(9)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'POV-RAY (Cason, 2003)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1280
_diffrn_reflns_av_sigmaI/netI    0.1140
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42956
_diffrn_reflns_theta_full        26.82
_diffrn_reflns_theta_max         26.82
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_correction_T_min  0.8978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.745
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         9766
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0549P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                6450
_reflns_number_total             9766
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj1079.cif
_cod_data_source_block           III
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '466-468' was changed to '467.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '466-468' was changed to '467.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2014357
_cod_database_fobs_code          2014357