Bis(<small>L</small>-proline) hydrogen(1+) perchlorate
S. Pandiarajan; B. Sridhar; R. K. Rajaram; Acta Crystallographica Section E 58 (2002) o74–o76; doi:10.1107/S1600536801021304

data_2200865
_publ_section_title
;
 Bis(<small>L</small>-proline) hydrogen(1+) perchlorate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o74
_journal_page_last               o76
_journal_paper_doi               10.1107/S1600536801021304
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '2C5 H9 N O2, H 1+. Cl O4 1-'
_chemical_formula_moiety         '2C5 H9 N O2, H 1+. Cl O4 1-'
_chemical_formula_sum            'C10 H19 Cl N2 O8'
_chemical_formula_weight         330.72
_chemical_name_common            'Bis(L-proline) H + perchlorate'
_chemical_name_systematic
;
Bis(L-proline) H + perchlorate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 90.95(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.848(6)
_cell_length_b                   7.3951(14)
_cell_length_c                   12.834(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.60
_cell_measurement_theta_min      8.25
_cell_volume                     744.7(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius sealed tube'
_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     .71073
_diffrn_reflns_av_R_equivalents  .009
_diffrn_reflns_av_sigmaI/netI    .0244
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1528
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .297
_exptl_absorpt_correction_T_max  .942
_exptl_absorpt_correction_T_min  .899
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      1.472
_exptl_crystal_density_method
'flotation in a mixture of carbon tetrachloride and xylene'
_exptl_crystal_description       needle
_exptl_crystal_F_000             348
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         .29
_refine_diff_density_min         -.29
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .07(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         1420
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          .066
_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0739P)^2^+0.4916P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .131
_refine_ls_wR_factor_ref         .145
_reflns_number_gt                1181
_reflns_number_total             1420
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6056.cif
_cod_data_source_block           I
_cod_original_cell_volume        744.7(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200865
_cod_database_fobs_code          2200865