Charge-assisted hydrogen bonding in three diaminobenzene salts
Zick, Patricia L.; Geiger, David K.; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618015553

data_2021375
_publ_section_title
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 Charge-assisted hydrogen bonding in three diaminobenzene salts
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_journal_coeditor_code           OV3114
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618015553
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '(C6 H10 N2) [Zn Cl4]'
_chemical_formula_moiety         'C6 H10 N2 2+, Cl4 Zn 2-'
_chemical_formula_sum            'C6 H10 Cl4 N2 Zn'
_chemical_formula_weight         317.35
_chemical_name_systematic
'benzene-1,3-diaminium tetrachloridozincate(II)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0070(11)
_cell_length_b                   11.6085(9)
_cell_length_c                   7.2286(5)
_cell_measurement_reflns_used    7163
_cell_measurement_temperature    300.(2)
_cell_measurement_theta_max      26.2291
_cell_measurement_theta_min      2.2754
_cell_volume                     1175.37(15)
_computing_cell_refinement
;
APEX2 (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
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PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
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publCIF (Westrip, 2010)
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SHELXL2014 (Sheldrick, 2015)
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SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      300.(2)
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_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.91
_diffrn_source                   'XOS X-beam microfocus source'
_exptl_absorpt_coefficient_mu    2.956
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.39
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            'clear brown'
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_exptl_crystal_density_method    'not measured'
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;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.217(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2373
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0302P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                2242
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_fobs_code 2021375