Cinchonidinium chloride monohydrate
Shi-Feng Ni; Lin Lin Ma; Gui Fang Zhao; Wen Ji Sun; Zhi Min Jin; Acta Crystallographica Section E 64 (2008) o193–o193; doi:10.1107/S160053680706343X

data_2216987
_publ_section_title
;
 Cinchonidinium chloride monohydrate
;
_journal_coeditor_code           CI2530
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o193
_journal_page_last               o193
_journal_paper_doi               10.1107/S160053680706343X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C19 H23 N2 O + , Cl -, H2 O'
_chemical_formula_moiety         'C19 H23 N2 O + , Cl -, H2 O'
_chemical_formula_sum            'C19 H25 Cl N2 O2'
_chemical_formula_weight         348.86
_chemical_name_systematic
;
Cinchonidinium chloride monohydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4924(8)
_cell_length_b                   12.9049(10)
_cell_length_c                   13.3936(10)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      18.58
_cell_measurement_theta_min      3.28
_cell_volume                     1813.5(2)
_computing_cell_refinement       'XSCANS (Siemens, 1994)'
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9572
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        4.97
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.8954
_exptl_absorpt_correction_T_min  0.7221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.209
_refine_ls_abs_structure_details 'Flack (1983), with 1369 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(13)
_refine_ls_extinction_coef       0.037(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3214
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0981P)^2^+0.5633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                3090
_reflns_number_total             3214
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2530.cif
_cod_data_source_block           I
_cod_database_code               2216987
_cod_database_fobs_code          2216987