#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/29/1512992.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_1512992
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 Cu N2 O2'
_chemical_formula_weight         527.74
_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                99.131(3)
_cell_angle_beta                 101.853(3)
_cell_angle_gamma                98.832(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0770(14)
_cell_length_b                   8.6476(15)
_cell_length_c                   17.209(3)
_cell_measurement_reflns_used    578
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      16.55
_cell_measurement_theta_min      2.43
_cell_volume                     1139.7(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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7495
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  0.9312
_exptl_absorpt_correction_T_min  0.7511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATES
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0967
_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)+(0.0808P)²+4.5715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2207
_reflns_number_gt                2893
_reflns_number_total             3557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2012-102.cif
_cod_data_source_block           cucl4sq
_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.

'_refine_ls_weighting_scheme' value 'CALC' changed to
'calc' 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               1512992
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
Cu1 Cu 0.57007(13) 0.58572(14) 0.25166(6) 0.0474(4) Uani 1 d .
Cl1 Cl 0.4251(4) 0.4783(5) 0.3331(2) 0.0987(11) Uani 1 d .
Cl2 Cl 0.4497(6) 0.8031(5) 0.24996(19) 0.1166(15) Uani 1 d .
Cl3 Cl 0.8416(3) 0.6983(3) 0.25550(15) 0.0611(7) Uani 1 d .
Cl4 Cl 0.5499(3) 0.3673(3) 0.15880(18) 0.0723(9) Uani 1 d .
N1 N 0.2856(9) 0.8689(8) 0.4930(4) 0.0426(17) Uani 1 d .
N2 N 0.9898(8) 0.1963(7) 0.1283(3) 0.0297(14) Uani 1 d .
O1 O 0.006(3) 1.106(3) 0.2988(7) 0.234(10) Uani 1 d .
H1 H -0.0589 1.0674 0.3249 0.350 Uiso 1 calc R
O2 O 0.5132(10) -0.0952(11) 0.0770(7) 0.108(3) Uani 1 d .
H2 H 0.4734 -0.0617 0.0366 0.163 Uiso 1 calc R
C1 C 0.2780(12) 0.9771(11) 0.5556(6) 0.055(2) Uani 1 d .
H1A H 0.3002 0.9548 0.6074 0.066 Uiso 1 calc R
C2 C 0.2372(14) 1.1224(12) 0.5441(6) 0.061(3) Uani 1 d .
H2A H 0.2387 1.2001 0.5885 0.074 Uiso 1 calc R
C3 C 0.1949(12) 1.1517(11) 0.4678(5) 0.051(2) Uani 1 d .
H3 H 0.1619 1.2474 0.4596 0.061 Uiso 1 calc R
C4 C 0.2014(11) 1.0380(11) 0.4024(5) 0.045(2) Uani 1 d .
C5 C 0.2468(11) 0.8955(10) 0.4171(5) 0.044(2) Uani 1 d .
H5 H 0.2505 0.8173 0.3739 0.053 Uiso 1 calc R
C6 C 0.3205(11) 0.7080(11) 0.5046(7) 0.056(3) Uani 1 d .
H6A H 0.4021 0.7184 0.5559 0.067 Uiso 1 calc R
H6B H 0.3712 0.6633 0.4618 0.067 Uiso 1 calc R
C7 C 0.1558(11) 0.5977(9) 0.5032(6) 0.045(2) Uani 1 d .
C8 C 0.0427(13) 0.5304(11) 0.4293(7) 0.061(3) Uani 1 d .
H8 H 0.0711 0.5497 0.3815 0.073 Uiso 1 calc R
C9 C -0.1114(13) 0.4352(11) 0.4266(6) 0.054(2) Uani 1 d .
H9 H -0.1876 0.3918 0.3768 0.065 Uiso 1 calc R
C10 C 0.1534(18) 1.0613(14) 0.3169(7) 0.085(4) Uani 1 d .
H10A H 0.2424 1.1412 0.3083 0.102 Uiso 1 calc R
H10B H 0.1491 0.9620 0.2806 0.102 Uiso 1 calc R
C11 C 1.1327(10) 0.1360(9) 0.1274(5) 0.0379(19) Uani 1 d .
H11 H 1.2396 0.2041 0.1402 0.046 Uiso 1 calc R
C12 C 1.1221(10) -0.0234(10) 0.1079(5) 0.041(2) Uani 1 d .
H12 H 1.2215 -0.0650 0.1078 0.049 Uiso 1 calc R
C13 C 0.9643(12) -0.1236(10) 0.0883(5) 0.042(2) Uani 1 d .
H13 H 0.9567 -0.2334 0.0751 0.050 Uiso 1 calc R
C14 C 0.8179(10) -0.0619(8) 0.0883(4) 0.0303(17) Uani 1 d .
C15 C 0.8341(9) 0.1007(8) 0.1088(4) 0.0290(17) Uani 1 d .
H15 H 0.7362 0.1448 0.1093 0.035 Uiso 1 calc R
C16 C 1.0024(11) 0.3740(8) 0.1468(5) 0.0378(19) Uani 1 d .
H16A H 1.1083 0.4228 0.1870 0.045 Uiso 1 calc R
H16B H 0.9064 0.3985 0.1691 0.045 Uiso 1 calc R
C17 C 1.0003(9) 0.4419(8) 0.0713(5) 0.0300(17) Uani 1 d .
C18 C 1.1525(9) 0.5132(8) 0.0548(5) 0.0348(19) Uani 1 d .
H18 H 1.2566 0.5221 0.0919 0.042 Uiso 1 calc R
C19 C 0.8481(10) 0.4291(9) 0.0155(5) 0.039(2) Uani 1 d .
H19 H 0.7450 0.3813 0.0252 0.047 Uiso 1 calc R
C20 C 0.6412(12) -0.1693(11) 0.0638(6) 0.054(2) Uani 1 d .
H20A H 0.6174 -0.2160 0.0066 0.065 Uiso 1 calc R
H20B H 0.6430 -0.2557 0.0934 0.065 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
Cl1 Cu1 Cl4 99.38(13) . .
Cl1 Cu1 Cl3 138.11(13) . .
Cl4 Cu1 Cl3 97.48(10) . .
Cl1 Cu1 Cl2 96.88(15) . .
Cl4 Cu1 Cl2 133.17(13) . .
Cl3 Cu1 Cl2 98.93(15) . .
C1 N1 C5 120.9(8) . .
C1 N1 C6 120.6(8) . .
C5 N1 C6 118.2(8) . .
C15 N2 C11 121.0(6) . .
C15 N2 C16 119.2(6) . .
C11 N2 C16 119.7(6) . .
C10 O1 H1 109.5 . .
C20 O2 H2 109.5 . .
N1 C1 C2 120.4(8) . .
N1 C1 H1A 119.8 . .
C2 C1 H1A 119.8 . .
C3 C2 C1 119.9(9) . .
C3 C2 H2A 120.1 . .
C1 C2 H2A 120.1 . .
C2 C3 C4 119.6(9) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C5 C4 C3 118.4(8) . .
C5 C4 C10 119.2(9) . .
C3 C4 C10 122.3(9) . .
N1 C5 C4 120.7(8) . .
N1 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
N1 C6 C7 110.4(7) . .
N1 C6 H6A 109.6 . .
C7 C6 H6A 109.6 . .
N1 C6 H6B 109.6 . .
C7 C6 H6B 109.6 . .
H6A C6 H6B 108.1 . .
C8 C7 C9 118.9(8) . 2_566
C8 C7 C6 118.7(9) . .
C9 C7 C6 122.4(9) 2_566 .
C9 C8 C7 119.8(9) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C8 C9 C7 121.3(9) . 2_566
C8 C9 H9 119.4 . .
C7 C9 H9 119.4 2_566 .
O1 C10 C4 113.4(11) . .
O1 C10 H10A 108.9 . .
C4 C10 H10A 108.9 . .
O1 C10 H10B 108.9 . .
C4 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
N2 C11 C12 120.2(7) . .
N2 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C11 C12 C13 119.9(7) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C14 C13 C12 120.0(7) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 118.4(7) . .
C13 C14 C20 121.2(7) . .
C15 C14 C20 120.4(7) . .
N2 C15 C14 120.6(7) . .
N2 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
N2 C16 C17 110.6(6) . .
N2 C16 H16A 109.5 . .
C17 C16 H16A 109.5 . .
N2 C16 H16B 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 108.1 . .
C19 C17 C18 118.4(7) . .
C19 C17 C16 120.5(7) . .
C18 C17 C16 121.0(7) . .
C19 C18 C17 121.3(7) 2_765 .
C19 C18 H18 119.4 2_765 .
C17 C18 H18 119.4 . .
C17 C19 C18 120.3(7) . 2_765
C17 C19 H19 119.9 . .
C18 C19 H19 119.9 2_765 .
O2 C20 C14 114.2(8) . .
O2 C20 H20A 108.7 . .
C14 C20 H20A 108.7 . .
O2 C20 H20B 108.7 . .
C14 C20 H20B 108.7 . .
H20A C20 H20B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cl1 2.226(3) .
Cu1 Cl4 2.234(3) .
Cu1 Cl3 2.242(3) .
Cu1 Cl2 2.247(3) .
N1 C1 1.327(11) .
N1 C5 1.345(11) .
N1 C6 1.497(11) .
N2 C15 1.341(9) .
N2 C11 1.339(9) .
N2 C16 1.502(9) .
O1 C10 1.303(16) .
O1 H1 0.8200 .
O2 C20 1.336(11) .
O2 H2 0.8200 .
C1 C2 1.380(13) .
C1 H1A 0.9300 .
C2 C3 1.362(13) .
C2 H2A 0.9300 .
C3 C4 1.388(12) .
C3 H3 0.9300 .
C4 C5 1.384(12) .
C4 C10 1.496(13) .
C5 H5 0.9300 .
C6 C7 1.507(12) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.385(14) .
C7 C9 1.388(12) 2_566
C8 C9 1.370(13) .
C8 H8 0.9300 .
C9 C7 1.388(12) 2_566
C9 H9 0.9300 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.351(11) .
C11 H11 0.9300 .
C12 C13 1.371(12) .
C12 H12 0.9300 .
C13 C14 1.370(11) .
C13 H13 0.9300 .
C14 C15 1.373(10) .
C14 C20 1.516(11) .
C15 H15 0.9300 .
C16 C17 1.507(11) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C19 1.373(11) .
C17 C18 1.392(10) .
C18 C19 1.380(11) 2_765
C18 H18 0.9300 .
C19 C18 1.380(11) 2_765
C19 H19 0.9300 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
