Bis(2-amino-5-chloropyridinium) tetrachloridozincate
Kefi, Riadh; Jeanneau, Erwann; Lefebvre, Frederic; Ben Nasr, Cherif; Acta Crystallographica Section E 67 (2011) m355–m356; doi:10.1107/S1600536811005691

data_2229349
_publ_section_title
;
 Bis(2-amino-5-chloropyridinium) tetrachloridozincate
;
_journal_coeditor_code           CV5049
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m355
_journal_page_last               m356
_journal_paper_doi               10.1107/S1600536811005691
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C5 H6 Cl N2)2 [Zn Cl4]'
_chemical_formula_moiety         '2(C5 H6 Cl N2 +), Zn Cl4 2-'
_chemical_formula_sum            'C10 H12 Cl6 N4 Zn'
_chemical_formula_weight         466.33
_chemical_name_systematic
;
Bis(2-amino-5-chloropyridinium) tetrachloridozincate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 92.923(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3170(10)
_cell_length_b                   14.817(2)
_cell_length_c                   8.5710(10)
_cell_measurement_reflns_used    8999
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.5424
_cell_measurement_theta_min      3.3514
_cell_volume                     1689.0(3)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22410
_diffrn_reflns_theta_full        26.941
_diffrn_reflns_theta_max         29.605
_diffrn_reflns_theta_min         3.358
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.399
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro (Oxford Diffraction, 2009; Clark & Reid, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.096
_refine_diff_density_max         1.27
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.0004538
_refine_ls_shift/su_mean         0.0000244
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial
[Watkin, D. J. (1994). <i>Acta Cryst.</i> A<b>50</b>, 411--437;
Prince, E. (1982). Mathematical Techniques in Crystallography and
Materials Science Springer-Verlag, New York.]
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 425. 613. 311. 83.3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1075
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                3553
_reflns_number_total             4360
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5049.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229349
_cod_database_fobs_code          2229349