Two novel organic‒inorganic hybrid materials from tetrachloridometallate(II) salts and 4-[(<i>E</i>)-2-(pyridin-1-ium-2-yl)ethenyl]pyridinium
Campos-Gaxiola, José J.; Arredondo Rea, Susana P.; Corral Higuera, Ramón; Höpfl, Herbert; Cruz Enríquez, Adriana; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229614025650

data_2019762
_publ_section_title
;
 Two novel organic--inorganic hybrid materials from
 tetrachloridometallate(II) salts and
 4-[(<i>E</i>)-2-(pyridin-1-ium-2-yl)ethenyl]pyridinium
;
_journal_coeditor_code           WQ3078
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614025650
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '(C12 H12 N2) [Zn Cl4]'
_chemical_formula_moiety         'C12 H12 N2 2+, Cl4 Zn 2-'
_chemical_formula_sum            'C12 H12 Cl4 N2 Zn'
_chemical_formula_weight         391.41
_chemical_name_systematic
;
4-[(<i>E</i>)-2-(Pyridin-1-ium-2-yl)ethenyl]pyridinium
tetrachloridozincate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.1730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7074(7)
_cell_length_b                   12.4680(11)
_cell_length_c                   15.9344(14)
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.60
_cell_volume                     1496.8(2)
_computing_cell_refinement
;
SAINT-Plus NT (Bruker 2001)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT-Plus NT (Bruker 2001)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXTL-NT (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL-NT (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7110
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    2.340
_exptl_absorpt_correction_T_max  0.44
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2549
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0279P)^2^+1.2017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                2442
_reflns_number_total             2549
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3078sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019762
_cod_database_fobs_code          2019762