Bis(2-amino-6-methylpyridinium) tetrachlorozincate(II)
Zhi-Min Jin; Nan Shun; Ya-Ping Lü; Mao-Lin Hu; Liang Shen; Acta Crystallographica Section C 61 (2005) m43–m45; doi:10.1107/S0108270104030458

data_2014634
_publ_section_title
;
 Bis(2-amino-6-methylpyridinium) tetrachlorozincate(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m43
_journal_page_last               m45
_journal_paper_doi               10.1107/S0108270104030458
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C6 H9 N2)2 [Zn Cl4]'
_chemical_formula_moiety         '2C6 H9 N2 +, Cl4 Zn 2-'
_chemical_formula_sum            'C12 H18 Cl4 N4 Zn'
_chemical_formula_weight         425.49
_chemical_name_systematic
;
Bis(2-amino-6-methylpyridinium) tetrachlorozincate(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.177(2)
_cell_angle_beta                 79.128(2)
_cell_angle_gamma                89.983(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6642(8)
_cell_length_b                   7.9235(8)
_cell_length_c                   15.6651(16)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      14.94
_cell_measurement_theta_min      2.78
_cell_volume                     922.77(16)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
;
ORTEPIII for Windows (Farrugia, 1997) and SHELXTL
;
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4948
_diffrn_reflns_theta_full        25.23
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432.0
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+0.1635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                2791
_reflns_number_total             3335
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn1068.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C12 H18 Cl4 N4 Zn1'
_cod_database_code               2014634
_cod_database_fobs_code          2014634