(–)-(<i>S</i>)-2-(Fluorodiphenylmethyl)pyrrolidinium chloride
Batsanov, Andrei S.; Howard, Judith A. K.; Acta Crystallographica Section C 56 (2000) e467–e468; doi:10.1107/S0108270100011914

data_2011465
_publ_section_title
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 (--)-(<i>S</i>)-2-(Fluorodiphenylmethyl)pyrrolidinium chloride
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e467
_journal_page_last               e468
_journal_paper_doi               10.1107/S0108270100011914
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C17 H19 F N 1+, Cl 1-'
_chemical_formula_moiety         'C17 H19 F N 1+, Cl 1-'
_chemical_formula_sum            'C17 H19 Cl F N'
_chemical_formula_weight         291.78
_chemical_name_systematic
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(-)-(S)-2-(Fluorodiphenylmethyl)pyrrolidinium chloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.415(3)
_cell_length_b                   8.353(4)
_cell_length_c                   24.406(10)
_cell_measurement_reflns_used    840
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      12.0
_cell_volume                     1511.6(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'SMART 1K CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .020
_diffrn_reflns_av_sigmaI/netI    .017
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14327
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .253
_exptl_absorpt_correction_T_max  .962
_exptl_absorpt_correction_T_min  .847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(SADABS; Sheldrick, 1998); R~int~ = 0.030 before correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          .58
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .14
_refine_diff_density_max         .291
_refine_diff_density_min         -.185
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          .029
_refine_ls_R_factor_gt           .027
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0417P)^2^+0.1226P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .067
_reflns_number_gt                3844
_reflns_number_total             4007
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qd0021.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0417P)^2^+0.1226P] 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^)+(0.0417P)^2^+0.1226P] 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               2011465
_cod_database_fobs_code          2011465