The enrichment ratio of atomic contacts in the crystal structure of isomeric, triply protonated, 4'-functionalized terpyridine cations with [ZnCl~4~]^2{-^} as counter-ion
Granifo, Juan; Suárez, Sebastián; Baggio, Ricardo; Acta Crystallographica Section E 74 (2018) 1881–1886; doi:10.1107/S2056989018016250

data_2242762
_publ_section_title
;
 The enrichment ratio of atomic contacts in the crystal structure of
 isomeric, triply protonated, 4'-functionalized terpyridine cations with
 [ZnCl~4~]^2{-^} as counter-ion
;
_journal_coeditor_code           EB2014
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1881
_journal_page_last               1886
_journal_paper_doi               10.1107/S2056989018016250
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '(C24 H19 N4)2 [Zn Cl4]3'
_chemical_formula_moiety         '2(C24 H19 N4 3+), 3(Cl4 Zn 2-)'
_chemical_formula_sum            'C48 H38 Cl12 N8 Zn3'
_chemical_formula_weight         1348.37
_chemical_name_systematic
;
Bis[4'-(isoquinolin-2-ium-4-yl)-4,2':6',4''-terpyridine-1,1''-diium]
tris(tetrachloridozincate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 114.316(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.642(2)
_cell_length_b                   8.0866(4)
_cell_length_c                   23.413(2)
_cell_measurement_reflns_used    4699
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4920
_cell_measurement_theta_min      3.7020
_cell_volume                     5286.8(7)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro  (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014  (Sheldrick, 2015), PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23819
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         29.384
_diffrn_reflns_theta_min         3.711
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.001
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.602
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6416
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+4.8559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                4482
_reflns_number_total             6416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eb2014sup1.cif
_cod_data_source_block           I
_cod_database_code               2242762
_shelx_hkl_checksum              30668
_shelx_res_checksum              35177
_cod_database_fobs_code 2242762