Hydrogen bonding and C—H···<i>X</i> interactions in two triclinic phases of 4-carboxyquinolinium chloride monohydrate
Dobson, Allison J.; Gerkin, Roger E.; Acta Crystallographica Section C 55 (1999) 1499–1503; doi:10.1107/S0108270199006885

data_2008904
_publ_section_title
;
 Hydrogen bonding and C---H&#x00B7;&#x00B7;&#x00B7;<i>X</i>
 interactions in two triclinic phases of 4-carboxyquinolinium chloride
 monohydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1499
_journal_page_last               1503
_journal_paper_doi               10.1107/S0108270199006885
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C10 H8 N1 O2 + , Cl - , H2 O '
_chemical_formula_sum            'C10 H10 Cl N O3'
_chemical_formula_weight         227.65
_chemical_name_common
'quinolinium-4-carboxylic acid chloride monohydrate '
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.000(10)
_cell_angle_beta                 82.990(10)
_cell_angle_gamma                89.480(10)
_cell_formula_units_Z            2
_cell_length_a                   4.2969(6)
_cell_length_b                   10.785(2)
_cell_length_c                   11.3600(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      15.0
_cell_volume                     520.52(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN and PLATON (Spek, 1990)'
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_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       '\w/2\q scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
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_diffrn_reflns_limit_h_min       -5
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        '+- 1.3 (average maximum relative intensity)'
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.35
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       '1(5) \\times 10^-7^'
_refine_ls_extinction_method     'Zachariasen (1963, 1968) '
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_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^~cs~ + (0.003 I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.090
_reflns_number_gt                1860
_reflns_number_total             2413
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1208.cif
_cod_data_source_block           Ib
_cod_depositor_comments
;
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:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 15 times.

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

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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 '1/[\s^2^~cs~ + (0.003 I)^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^~cs~ +
(0.003 I)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        520.50(10)
_cod_original_formula_sum        'C10 H10 Cl1 N1 O3'
_cod_database_code               2008904