Doxylaminium tetrachlorocuprate(II)
Braitenbach, Kristin; Parvez, Masood; Acta Crystallographica Section C 57 (2001) 262–263; doi:10.1107/S010827010001917X

data_2011799
_publ_section_title
;
 Doxylaminium tetrachlorocuprate(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              262
_journal_page_last               263
_journal_paper_doi               10.1107/S010827010001917X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '(C17 H24 N2 O)[CuCl4 ]'
_chemical_formula_moiety         'C17 H24 N2 O +2 , CuCl4 -2 '
_chemical_formula_sum            'C17 H24 Cl4 Cu N2 O'
_chemical_formula_weight         477.72
_chemical_name_common            'doxylamine tetrachlorocuprate(II)'
_chemical_name_systematic
;
{2-[1-dimethylammonioethoxy)-1-phenylethyl]pyridinium} tetrachlorocuprate(II)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.682(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.807(2)
_cell_length_b                   9.3006(16)
_cell_length_c                   13.7677(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      10.0
_cell_volume                     2061.5(5)
_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, 1994)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      170(2)
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .00
_diffrn_reflns_av_sigmaI/netI    .12
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1901
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        .6
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.59
_exptl_absorpt_correction_T_max  .76
_exptl_absorpt_correction_T_min  .54
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'\y-scan (3 reflections) (North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             980
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .18
_refine_diff_density_max         .53
_refine_diff_density_min         -.63
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   -.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         1901
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          .117
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          ' < 0.01 '
_refine_ls_shift/su_mean         .00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.059P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .128
_reflns_number_gt                1140
_reflns_number_total             1901
_reflns_threshold_expression     'I > 2.0\s(I)'
_cod_data_source_file            fr1314.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2011799
_cod_database_fobs_code          2011799