4-(3-Chlorophenyl)-1-(3-chloropropyl)piperazin-1-ium chloride redetermined at 100K
Bhat, Muzzaffar Ahmad; Srivastava, Sanjay K.; Sharma, Pooja; Chopra, Ambika; Butcher, Ray J.; IUCrData 1 (2016) x160168–; doi:10.1107/S2414314616001681

data_1542508
_publ_section_title
;
 4-(3-Chlorophenyl)-1-(3-chloropropyl)piperazin-1-ium chloride
 redetermined at 100K
;
_journal_coeditor_code           HB4012
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x160168
_journal_paper_doi               10.1107/S2414314616001681
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C13 H19 Cl2 N2 +, Cl -'
_chemical_formula_moiety         'C13 H19 Cl2 N2 +, Cl -'
_chemical_formula_sum            'C13 H19 Cl3 N2'
_chemical_formula_weight         309.65
_chemical_name_systematic
;
4-(3-Chlorophenyl)-1-(3-chloropropyl)piperazin-1-ium chloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.3980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9608(9)
_cell_length_b                   9.5199(8)
_cell_length_c                   14.0262(11)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.805
_cell_measurement_theta_min      2.589
_cell_volume                     1457.1(2)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32810
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         32.106
_diffrn_reflns_theta_min         2.589
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.5370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                4407
_reflns_number_total             4808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4012sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542508.cif.'
_cod_database_code               1542508
_cod_database_fobs_code          1542508
_shelx_hkl_checksum              19001
_shelx_res_checksum              7186