N-H...X (X = Cl and Br) hydrogen bonds in three isomorphous 3,5-dichloropyridinium salts.
Wang, Ai; Englert, Ulli; Acta crystallographica. Section C, Structural chemistry 73 (2017) 803–809; doi:10.1107/S2053229617013201

data_2311928
_publ_section_title
;
 N-H...X (X = Cl and Br) hydrogen bonds in three isomorphous
 3,5-dichloropyridinium salts.
;
_journal_coeditor_code           YP3141
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              803
_journal_page_last               809
_journal_paper_doi               10.1107/S2053229617013201
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '(C5 H4 Cl2 N)2 [Zn Cl4]'
_chemical_formula_moiety         '2(C5 H4 Cl2 N +), Cl4 Zn 2-'
_chemical_formula_sum            'C10 H8 Cl8 N2 Zn'
_chemical_formula_weight         505.15
_chemical_name_common            a
_chemical_name_systematic
;
3,5-Dichloropyridinium tetrachloridozincate(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                85.5267(9)
_cell_angle_beta                 79.0539(10)
_cell_angle_gamma                80.1701(10)
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_cell_length_c                   16.7622(12)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.53
_cell_volume                     1787.7(2)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
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;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Bruker D8 goniometer with APEX CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27232
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.798
_diffrn_reflns_theta_min         1.239
_exptl_absorpt_coefficient_mu    2.560
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.811
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10232
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0375P)^2^+0.4860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                8944
_reflns_number_total             10232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3141sup1.cif
_cod_data_source_block           a
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_shelx_estimated_absorpt_t_min   0.603
_shelx_estimated_absorpt_t_max   0.700
_shelx_hkl_checksum              39046
_shelx_res_checksum              45262