#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/29/1512991.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1512991
loop_
_publ_author_name
'Kamal Kumar Bisht'
'Amal Cherian Kathalikkattil'
'Suresh Eringathodi'
_publ_section_title
;
 Exploring supramolecular interactions between inorganic
 tetrachlorometallate and organic pyridinium dication: Synthesis,
 characterization and structural investigations
;
_journal_issue                   0
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              102
_journal_page_last               110
_journal_paper_doi               10.1016/j.molstruc.2012.01.023
_journal_volume                  1013
_journal_year                    2012
_chemical_formula_sum            'C20 H22 Cl4 N2 O3 Zn'
_chemical_formula_weight         545.57
_chemical_name_systematic
; 
 ? 
;
_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                97.796(2)
_cell_angle_beta                 93.831(2)
_cell_angle_gamma                102.295(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1684(11)
_cell_length_b                   8.6173(12)
_cell_length_c                   17.170(2)
_cell_measurement_reflns_used    3344
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.41
_cell_volume                     1164.2(3)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8195
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.8135
_exptl_absorpt_correction_T_min  0.5318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCKS
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.006
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0723
_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/[σ²(Fo²)+(0.1339P)²+1.1926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2146
_reflns_number_gt                3254
_reflns_number_total             4048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2012-102.cif
_cod_data_source_block           zncl4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1512991
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.43865(9) 0.93082(8) 0.24192(4) 0.0511(3) Uani 1 d .
Cl1 Cl 0.5089(2) 1.0318(2) 0.13041(11) 0.0713(5) Uani 1 d .
Cl2 Cl 0.1652(2) 0.8063(2) 0.23705(10) 0.0714(5) Uani 1 d .
Cl3 Cl 0.6100(4) 0.7574(4) 0.25697(13) 0.1127(10) Uani 1 d .
Cl4 Cl 0.4954(2) 1.1326(2) 0.34549(11) 0.0738(6) Uani 1 d .
N1 N 0.9514(5) 0.6857(5) 0.6265(2) 0.0361(9) Uani 1 d .
N2 N 0.7261(6) 0.6061(5) 0.0143(3) 0.0480(11) Uani 1 d .
O1 O 0.4793(7) 0.3834(7) 0.5879(4) 0.0980(19) Uani 1 d .
H1 H 0.4583 0.4386 0.5549 0.147 Uiso 1 calc R
O2 O 0.8564(12) 0.2671(11) 0.1950(5) 0.138(3) Uani 1 d .
H2 H 0.9573 0.2710 0.2035 0.207 Uiso 1 calc R
O3 O 0.628(2) 0.6115(19) 0.7894(9) 0.260(8) Uani 1 d .
C1 C 1.0922(7) 0.6285(6) 0.6232(3) 0.0444(12) Uani 1 d .
H1A H 1.1972 0.6986 0.6350 0.053 Uiso 1 calc R
C2 C 1.0811(8) 0.4681(7) 0.6026(3) 0.0541(14) Uani 1 d .
H2A H 1.1785 0.4291 0.5990 0.065 Uiso 1 calc R
C3 C 0.9273(8) 0.3648(6) 0.5873(3) 0.0522(14) Uani 1 d .
H3 H 0.9195 0.2546 0.5764 0.063 Uiso 1 calc R
C4 C 0.7812(7) 0.4247(6) 0.5881(3) 0.0440(12) Uani 1 d .
C5 C 0.7998(6) 0.5873(6) 0.6103(3) 0.0380(11) Uani 1 d .
H5 H 0.7044 0.6295 0.6140 0.046 Uiso 1 calc R
C6 C 0.9661(7) 0.8631(6) 0.6448(3) 0.0451(12) Uani 1 d .
H6A H 1.0638 0.9112 0.6823 0.054 Uiso 1 calc R
H6B H 0.8670 0.8841 0.6686 0.054 Uiso 1 calc R
C7 C 0.9831(6) 0.9367(5) 0.5703(3) 0.0356(10) Uani 1 d .
C8 C 0.8448(7) 0.9206(6) 0.5165(3) 0.0417(11) Uani 1 d .
H8 H 0.7393 0.8671 0.5272 0.050 Uiso 1 calc R
C9 C 1.1376(7) 1.0168(6) 0.5530(3) 0.0428(12) Uani 1 d .
H9 H 1.2317 1.0288 0.5888 0.051 Uiso 1 calc R
C10 C 0.6101(9) 0.3143(8) 0.5667(4) 0.0686(18) Uani 1 d .
H10A H 0.5949 0.2789 0.5101 0.082 Uiso 1 calc R
H10B H 0.6057 0.2199 0.5922 0.082 Uiso 1 calc R
C11 C 0.7358(8) 0.4986(8) -0.0482(3) 0.0571(15) Uani 1 d .
H11 H 0.7157 0.5207 -0.0991 0.069 Uiso 1 calc R
C12 C 0.7751(9) 0.3572(7) -0.0373(4) 0.0584(15) Uani 1 d .
H12 H 0.7819 0.2823 -0.0807 0.070 Uiso 1 calc R
C13 C 0.8049(8) 0.3249(7) 0.0383(4) 0.0542(14) Uani 1 d .
H13 H 0.8294 0.2271 0.0458 0.065 Uiso 1 calc R
C14 C 0.7983(8) 0.4368(7) 0.1020(3) 0.0527(14) Uani 1 d .
C15 C 0.7575(8) 0.5785(7) 0.0879(3) 0.0530(14) Uani 1 d .
H15 H 0.7516 0.6560 0.1303 0.064 Uiso 1 calc R
C16 C 0.6879(9) 0.7646(8) 0.0022(5) 0.0685(18) Uani 1 d .
H16A H 0.6263 0.8017 0.0446 0.082 Uiso 1 calc R
H16B H 0.6180 0.7518 -0.0473 0.082 Uiso 1 calc R
C17 C 0.8504(8) 0.8875(7) 0.0006(4) 0.0592(16) Uani 1 d .
C18 C 0.9005(9) 0.9319(8) -0.0700(5) 0.0656(17) Uani 1 d .
H18 H 0.8333 0.8877 -0.1170 0.079 Uiso 1 calc R
C19 C 1.0502(8) 1.0419(7) -0.0709(5) 0.0634(17) Uani 1 d .
H19 H 1.0851 1.0691 -0.1187 0.076 Uiso 1 calc R
C20 C 0.8339(12) 0.4130(9) 0.1861(4) 0.081(2) Uani 1 d .
H20A H 0.9342 0.4921 0.2095 0.097 Uiso 1 calc R
H20B H 0.7410 0.4335 0.2152 0.097 Uiso 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl2 Zn1 Cl4 107.97(7) . .
Cl2 Zn1 Cl1 113.81(7) . .
Cl4 Zn1 Cl1 109.28(8) . .
Cl2 Zn1 Cl3 111.30(11) . .
Cl4 Zn1 Cl3 109.66(9) . .
Cl1 Zn1 Cl3 104.75(8) . .
C5 N1 C1 120.9(4) . .
C5 N1 C6 119.6(4) . .
C1 N1 C6 119.4(4) . .
C15 N2 C11 121.2(5) . .
C15 N2 C16 118.9(5) . .
C11 N2 C16 119.8(5) . .
C10 O1 H1 109.5 . .
C20 O2 H2 109.5 . .
N1 C1 C2 120.1(5) . .
N1 C1 H1A 119.9 . .
C2 C1 H1A 119.9 . .
C1 C2 C3 120.0(5) . .
C1 C2 H2A 120.0 . .
C3 C2 H2A 120.0 . .
C2 C3 C4 119.8(5) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 117.6(5) . .
C5 C4 C10 121.4(5) . .
C3 C4 C10 121.0(5) . .
N1 C5 C4 121.4(5) . .
N1 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
N1 C6 C7 109.9(4) . .
N1 C6 H6A 109.7 . .
C7 C6 H6A 109.7 . .
N1 C6 H6B 109.7 . .
C7 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
C9 C7 C8 118.5(5) . .
C9 C7 C6 120.7(5) . .
C8 C7 C6 120.7(5) . .
C9 C8 C7 120.4(5) 2_776 .
C9 C8 H8 119.8 2_776 .
C7 C8 H8 119.8 . .
C7 C9 C8 121.1(5) . 2_776
C7 C9 H9 119.5 . .
C8 C9 H9 119.5 2_776 .
O1 C10 C4 113.9(5) . .
O1 C10 H10A 108.8 . .
C4 C10 H10A 108.8 . .
O1 C10 H10B 108.8 . .
C4 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
N2 C11 C12 119.9(5) . .
N2 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C11 C12 C13 119.9(5) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 120.0(5) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 118.0(5) . .
C13 C14 C20 123.3(6) . .
C15 C14 C20 118.7(5) . .
N2 C15 C14 121.0(5) . .
N2 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
N2 C16 C17 109.9(5) . .
N2 C16 H16A 109.7 . .
C17 C16 H16A 109.7 . .
N2 C16 H16B 109.7 . .
C17 C16 H16B 109.7 . .
H16A C16 H16B 108.2 . .
C18 C17 C19 119.5(6) . 2_775
C18 C17 C16 120.6(7) . .
C19 C17 C16 120.0(6) 2_775 .
C17 C18 C19 120.0(7) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18 C19 C17 120.5(7) . 2_775
C18 C19 H19 119.8 . .
C17 C19 H19 119.8 2_775 .
O2 C20 C14 114.9(7) . .
O2 C20 H20A 108.5 . .
C14 C20 H20A 108.5 . .
O2 C20 H20B 108.5 . .
C14 C20 H20B 108.5 . .
H20A C20 H20B 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Cl2 2.2534(18) .
Zn1 Cl4 2.2602(17) .
Zn1 Cl1 2.2668(18) .
Zn1 Cl3 2.282(2) .
N1 C5 1.332(6) .
N1 C1 1.346(7) .
N1 C6 1.496(6) .
N2 C15 1.336(7) .
N2 C11 1.337(8) .
N2 C16 1.503(7) .
O1 C10 1.376(9) .
O1 H1 0.8200 .
O2 C20 1.335(10) .
O2 H2 0.8200 .
C1 C2 1.361(8) .
C1 H1A 0.9300 .
C2 C3 1.363(9) .
C2 H2A 0.9300 .
C3 C4 1.398(8) .
C3 H3 0.9300 .
C4 C5 1.374(7) .
C4 C10 1.505(9) .
C5 H5 0.9300 .
C6 C7 1.505(7) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C9 1.375(7) .
C7 C8 1.381(7) .
C8 C9 1.378(8) 2_776
C8 H8 0.9300 .
C9 C8 1.378(8) 2_776
C9 H9 0.9300 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.357(9) .
C11 H11 0.9300 .
C12 C13 1.380(9) .
C12 H12 0.9300 .
C13 C14 1.370(8) .
C13 H13 0.9300 .
C14 C15 1.380(8) .
C14 C20 1.503(9) .
C15 H15 0.9300 .
C16 C17 1.516(9) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.381(10) .
C17 C19 1.395(10) 2_775
C18 C19 1.381(9) .
C18 H18 0.9300 .
C19 C17 1.395(10) 2_775
C19 H19 0.9300 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
