Crystallographic and computational study of a network composed of [ZnCl<sub>4</sub>]<sup>2-</sup> anions and triply protonated 4'-functionalized terpyridine cations.
Granifo, Juan; Suárez, Sebastián; Boubeta, Fernando; Baggio, Ricardo; Acta crystallographica. Section C, Structural chemistry 73 (2017) 1121–1130; doi:10.1107/S2053229617016308

data_2311967
_publ_section_title
;
 Crystallographic and computational study of a network composed of
 [ZnCl<sub>4</sub>]<sup>2-</sup> anions and triply protonated
 4'-functionalized terpyridine cations.
;
_journal_coeditor_code           JX3001
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              1121
_journal_page_last               1130
_journal_paper_doi               10.1107/S2053229617016308
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '(C24 H19 N4)2 [Zn Cl4]3, H2 O'
_chemical_formula_moiety         '2(C24 H19 N4 3+), 3(Cl4 Zn 2-), H2 O'
_chemical_formula_sum            'C48 H40 Cl12 N8 O Zn3'
_chemical_formula_weight         1366.39
_chemical_name_systematic
;
Bis[4'-(isoquinolin-2-ium-4-yl)-2,2':6',2'-terpyridine-1,1''-diium]
tris[tetrachloridozincate(II)] 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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                100.824(4)
_cell_angle_beta                 103.574(4)
_cell_angle_gamma                102.737(4)
_cell_formula_units_Z            2
_cell_length_a                   11.0485(6)
_cell_length_b                   16.0249(8)
_cell_length_c                   16.4318(7)
_cell_measurement_reflns_used    4044
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.4050
_cell_measurement_theta_min      3.5380
_cell_volume                     2668.9(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Bruno <i>et al.</i>,
2002)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29335
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.925
_diffrn_reflns_theta_min         3.249
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       prism
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         12387
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0298P)^2^+4.1010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                9230
_reflns_number_total             12387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3001sup1.cif
_cod_data_source_block           I
_cod_database_code               2311967
_shelx_estimated_absorpt_t_min   0.587
_shelx_estimated_absorpt_t_max   0.692
_shelx_hkl_checksum              64251
_shelx_res_checksum              44066