Astemizole tetrachlorocuprate(II)
Parvez, Masood; Braitenbach, Kristin; Acta Crystallographica Section C 56 (2000) 1216–1217; doi:10.1107/S0108270100007733

data_2011417
_publ_section_title
;
 Astemizole tetrachlorocuprate(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1216
_journal_page_last               1217
_journal_paper_doi               10.1107/S0108270100007733
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '(C28 H33 F N4 O)[Cu Cl4 ]'
_chemical_formula_moiety         'C28 H33 F N4 O 2+, Cu Cl4 2-'
_chemical_formula_sum            'C28 H33 Cl4 Cu F N4 O'
_chemical_formula_weight         665.92
_chemical_name_common            ' Astemizole tetrachlorocuprate(II) '
_chemical_name_systematic
;
1-[(4-Fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]-4-piperidin-4-yl}-
1H-benzimidazol-2-ammonium tetrachloro copper(II).
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.445(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1099(7)
_cell_length_b                   15.9279(15)
_cell_length_c                   20.5073(19)
_cell_measurement_reflns_used    3724
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.6
_cell_volume                     2926.3(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 'SMART 1000 CCD'
_diffrn_measurement_device_type  'Bruker P4/RA SMART 1000 CCD'
_diffrn_measurement_method       '\w scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .097
_diffrn_reflns_av_sigmaI/netI    .169
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14320
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  'beginning & end of data collection'
_diffrn_standards_number         50
_exptl_absorpt_coefficient_mu    1.15
_exptl_absorpt_correction_T_max  .95
_exptl_absorpt_correction_T_min  .83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS: Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          .17
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .05
_refine_diff_density_max         .40
_refine_diff_density_min         -.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .81
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5981
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      .81
_refine_ls_R_factor_all          .142
_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0236P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .101
_reflns_number_gt                2704
_reflns_number_total             5981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fr1280.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.

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 '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_cell_volume        2926.2(4)
_cod_original_sg_symbol_H-M      ' P 21/n'
_cod_database_code               2011417
_cod_database_fobs_code          2011417