8-Aminoquinolinium Chloride Dihydrate
Barry J. Prince; Mark M. Turnbull; Acta Crystallographica Section C 54 (1998) 1178–1180; doi:10.1107/S0108270198002133

data_2007525
_publ_section_title
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 8-Aminoquinolinium Chloride Dihydrate
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1178
_journal_page_last               1180
_journal_paper_doi               10.1107/S0108270198002133
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C9 H9 N2 1+ , Cl 1- , 2H2 O'
_chemical_formula_sum            'C9 H13 Cl N2 O2'
_chemical_formula_weight         216.66
_chemical_name_systematic        '8-aminoquinolinium chloride dihydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                103.88(2)
_cell_angle_beta                 102.80(2)
_cell_angle_gamma                100.14(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7710(10)
_cell_length_b                   8.630(4)
_cell_length_c                   9.880(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      12.45
_cell_measurement_theta_min      4.72
_cell_volume                     530.3(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1992)'
_computing_data_reduction        'SHELXTL/PC (Siemens, 1990)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      158(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.096
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2222
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        2.97
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.34
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   'empirical via \y scans (Siemens, 1990)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Irregular_plate
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.129
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_restrained_S_obs      1.129
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_obs          .040
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0762P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.115
_refine_ls_wR_factor_obs         .112
_reflns_number_observed          1492
_reflns_number_total             1834
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr1092.cif
_cod_data_source_block           fr1092
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0762P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0762P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2007525