Twinned 1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenyl)propyl)piperazinium chloride (GBR12909)
Flippen-Anderson, Judith L.; Deschamps, Jeffrey R; George, Clifford; Folk, John E.; Jacobson, Arthur E.; Rice, Kenner C.; Acta Crystallographica Section E 58 (2002) o81–o82; doi:10.1107/S1600536801021389

data_2200991
_publ_section_title
;
 Twinned
 1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenyl)propyl)piperazinium
 chloride (GBR12909)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o81
_journal_page_last               o82
_journal_paper_doi               10.1107/S1600536801021389
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C28 H34 Cl2 F2 N2 O'
_chemical_formula_moiety         'C28 H34 Cl2 F2 N2 O'
_chemical_formula_sum            'C28 H34 Cl2 F2 N2 O'
_chemical_formula_weight         523.47
_chemical_name_common            GBR12909
_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           SHELXL-97
_cell_angle_alpha                83.131(3)
_cell_angle_beta                 80.554(3)
_cell_angle_gamma                89.963(3)
_cell_formula_units_Z            4
_cell_length_a                   8.5449(4)
_cell_length_b                   14.3779(7)
_cell_length_c                   23.2700(12)
_cell_measurement_reflns_used    5787
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      61.4
_cell_measurement_theta_min      3.1
_cell_volume                     2799.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .622
_diffrn_measured_fraction_theta_max .622
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Gobel mirrors'
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0693
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9044
_diffrn_reflns_theta_full        67.24
_diffrn_reflns_theta_max         67.24
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  variable
_diffrn_standards_number         56
_exptl_absorpt_coefficient_mu    2.381
_exptl_absorpt_correction_T_max  .953
_exptl_absorpt_correction_T_min  .386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .02
_refine_diff_density_max         .424
_refine_diff_density_min         -.263
_refine_ls_extinction_coef       .0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         9044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .965
_refine_ls_R_factor_all          .0803
_refine_ls_R_factor_gt           .0654
_refine_ls_shift/su_max          .047
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1280P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1776
_refine_ls_wR_factor_ref         .1898
_reflns_number_gt                6598
_reflns_number_total             9044
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6000.cif
_cod_data_source_block           I
_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:

'_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 
;
_cod_database_code               2200991