Crystal structure of 4,4′-bipiperidinium dichloride 0.12 hydrate, C10H22N2Cl2 · 0.12 H2O
Socha, Paweƚ; Dobrzycki, Lukasz; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 693–694; doi:10.1515/ncrs-2015-0234

data_8106979
_publ_section_title
;
 Crystal structure of 4,4&#x2032;-bipiperidinium dichloride 0.12 hydrate,
 C10H22N2Cl2 &#x00B7; 0.12 H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              693
_journal_page_last               694
_journal_paper_doi               10.1515/ncrs-2015-0234
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C10 H22.24 Cl2 N2 O0.12'
_chemical_formula_weight         243.36
_chemical_name_systematic
; 
4,4'bipiperidinium dichloride 0.12 hydrate
;
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c e'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6661(8)
_cell_length_b                   7.3063(6)
_cell_length_c                   19.3270(15)
_cell_measurement_reflns_used    2133
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.103
_cell_measurement_theta_min      2.108
_cell_volume                     1364.94(19)
_computing_cell_refinement       'SAINT [2]'
_computing_data_collection       'APEX2 [2]'
_computing_data_reduction        'SAINT [2]'
_computing_molecular_graphics    'Diamond 3.2 [4]'
_computing_publication_material  'SHELXL-97 [3]'
_computing_structure_refinement  'SHELXL-97 [3]'
_computing_structure_solution    'SHELXS-97 [3]'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  'Triumph monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7177
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker AXS, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             525
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0570P)^2^+0.4792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                881
_reflns_number_total             1054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0234_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               8106979