<i>p</i>-Phenylenediammonium tetrachlorozincate(II)
Bringley, Joseph F.; Rajeswaran, Manju; Acta Crystallographica Section E 62 (2006) m1304–m1305; doi:10.1107/S1600536806016837

data_2209101
_publ_section_title
;
 <i>p</i>-Phenylenediammonium tetrachlorozincate(II)
;
_journal_coeditor_code           BT2074
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1304
_journal_page_last               m1305
_journal_paper_doi               10.1107/S1600536806016837
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C6 H10 N2) [Zn Cl4]'
_chemical_formula_moiety         'C6 H10 N2 2+, Zn Cl4 2-'
_chemical_formula_sum            'C6 H10 Cl4 N2 Zn'
_chemical_formula_weight         317.33
_chemical_name_common            ZnCl4(paraphenylenediamine)
_chemical_name_systematic
;
p-Phenylenediammonium tetrachlorozinc
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.733(4)
_cell_length_b                   13.083(3)
_cell_length_c                   9.6430(19)
_cell_measurement_reflns_used    18412
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2489.5(9)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
SHELXTL and Materials Studio (Accelrys, 2002)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000 or??? 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            34863
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    2.791
_exptl_absorpt_correction_T_max  0.564
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.533
_refine_ls_abs_structure_details 'Flack (1983), 1305 Friedel pairs'
_refine_ls_abs_structure_Flack   0.398(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2867
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0454P)^2^+2.3296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                2689
_reflns_number_total             2867
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2074.cif
_cod_data_source_block           I
_cod_database_code               2209101
_cod_database_fobs_code          2209101