Structural characterization of two tetrachloridozincate salts of 4-carboxy-1<i>H</i>-imidazol-3-ium: a salt hydrate and a co-crystal salt hydrate
Martens, Sean J.; Geiger, David K.; Acta Crystallographica Section E 73 (2017) 162–167; doi:10.1107/S2056989017000317

data_2242017
_publ_section_title
;
 Structural characterization of two tetrachloridozincate salts of
 4-carboxy-1<i>H</i>-imidazol-3-ium: a salt hydrate and a co-crystal salt
 hydrate
;
_journal_coeditor_code           PJ2040
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              162
_journal_page_last               167
_journal_paper_doi               10.1107/S2056989017000317
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '(C4 H5 N2 O2)2 [Zn Cl4], H2 O'
_chemical_formula_moiety         '2(C4 H5 N2 O2), Zn Cl4, H2 O'
_chemical_formula_sum            'C8 H12 Cl4 N4 O5 Zn'
_chemical_formula_weight         451.39
_chemical_name_systematic
;
Bis(4-carboxy-1<i>H</i>-imidazol-3-ium) tetrachloridozincate monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                79.455(4)
_cell_angle_beta                 84.489(4)
_cell_angle_gamma                83.833(4)
_cell_formula_units_Z            2
_cell_length_a                   6.9094(10)
_cell_length_b                   7.5828(12)
_cell_length_c                   16.468(3)
_cell_measurement_reflns_used    6894
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      27.4790
_cell_measurement_theta_min      2.5203
_cell_volume                     840.7(2)
_computing_cell_refinement
;
APEX2 (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10429
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    2.120
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3375
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0243
_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^)+(0.0292P)^2^+0.2531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                2995
_reflns_number_total             3375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2040sup1.cif
_cod_data_source_block           I
_cod_database_code               2242017
_shelx_hkl_checksum              79405
_shelx_res_checksum              59214
_cod_database_fobs_code 2242017