Syntheses, crystal structures, and polymorphism of quaternary pyrrolidinium chlorides
Laus, Gerhard; Bentivoglio, Gino; Kahlenberg, Volker; Griesser, Ulrich J.; Schottenberger, Herwig; Nauer, Gerhard; CrystEngComm 10 (2008) 748–; doi:10.1039/b718917f

data_7201911
_publ_section_title
;
 Syntheses, crystal structures, and polymorphism of quaternary
 pyrrolidinium chlorides
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              748
_journal_paper_doi               10.1039/b718917f
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C8 H14 N, Cl'
_chemical_formula_sum            'C8 H14 Cl N'
_chemical_formula_weight         159.65
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.408(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4849(14)
_cell_length_b                   8.1271(16)
_cell_length_c                   13.501(2)
_cell_measurement_reflns_used    1918
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.61
_cell_measurement_theta_min      2.64
_cell_volume                     915.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5415
_diffrn_reflns_theta_full        24.61
_diffrn_reflns_theta_max         24.61
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.2996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                1333
_reflns_number_total             1457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718917f.txt
_cod_data_source_block           CCDC644230
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7201911