#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/29/1512990.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_1512990
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 Co N2 O3'
_chemical_formula_weight         539.13
_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                97.460(2)
_cell_angle_beta                 93.936(2)
_cell_angle_gamma                101.587(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1498(8)
_cell_length_b                   8.5690(8)
_cell_length_c                   16.9722(16)
_cell_measurement_reflns_used    2731
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.45
_cell_volume                     1145.79(19)
_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 0.882
_diffrn_measured_fraction_theta_max 0.882
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6921
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  0.8757
_exptl_absorpt_correction_T_min  0.6569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCKS
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.700
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         5061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0671
_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)+(0.0634P)²+4.5464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                4588
_reflns_number_total             5061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2012-102.cif
_cod_data_source_block           cocl4
_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               1512990
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
Co1 Co 0.56410(7) 0.07767(7) 0.25610(3) 0.02291(17) Uani 1 d .
Cl1 Cl 0.50987(13) -0.14127(14) 0.15817(6) 0.0297(3) Uani 1 d .
Cl2 Cl 0.49370(14) -0.01588(15) 0.37138(7) 0.0322(3) Uani 1 d .
Cl3 Cl 0.39062(19) 0.25174(18) 0.23519(8) 0.0448(4) Uani 1 d .
Cl4 Cl 0.83707(14) 0.19947(14) 0.25732(6) 0.0299(3) Uani 1 d .
N1 N 0.9579(4) 0.6837(4) 0.12821(19) 0.0161(6) Uani 1 d .
N2 N 0.2740(4) 0.3960(4) 0.4917(2) 0.0241(8) Uani 1 d .
O1 O 0.4892(5) 0.3940(7) 0.0611(4) 0.083(2) Uani 1 d .
H1 H 0.4435 0.3855 0.1024 0.124 Uiso 1 calc R
O2 O 0.1500(5) 0.7445(5) 0.3057(2) 0.0395(8) Uani 1 d .
H2 H 0.2363 0.8140 0.3179 0.059 Uiso 1 calc R
O3 O 0.6267(10) 0.6119(7) 0.2815(4) 0.093(2) Uani 1 d .
C1 C 1.1003(5) 0.6276(5) 0.1261(2) 0.0195(8) Uani 1 d .
H1A H 1.2040 0.6986 0.1385 0.023 Uiso 1 calc R
C2 C 1.0932(6) 0.4658(5) 0.1058(3) 0.0259(9) Uani 1 d .
H2A H 1.1915 0.4263 0.1055 0.031 Uiso 1 calc R
C3 C 0.9380(7) 0.3624(5) 0.0858(2) 0.0283(10) Uani 1 d .
H3 H 0.9316 0.2525 0.0721 0.034 Uiso 1 calc R
C4 C 0.7910(6) 0.4223(5) 0.0861(2) 0.0234(9) Uani 1 d .
C5 C 0.8048(5) 0.5852(5) 0.1081(2) 0.0197(8) Uani 1 d .
H5 H 0.7084 0.6276 0.1091 0.024 Uiso 1 calc R
C6 C 0.9695(5) 0.8610(4) 0.1474(2) 0.0199(8) Uani 1 d .
H6A H 1.0670 0.9089 0.1852 0.024 Uiso 1 calc R
H6B H 0.8699 0.8812 0.1716 0.024 Uiso 1 calc R
C7 C 0.9847(5) 0.9355(4) 0.0717(2) 0.0180(8) Uani 1 d .
C8 C 0.8436(5) 0.9226(5) 0.0183(2) 0.0193(8) Uani 1 d .
H8 H 0.7385 0.8709 0.0302 0.023 Uiso 1 calc R
C9 C 0.8587(5) 0.9863(5) -0.0528(3) 0.0213(8) Uani 1 d .
H9 H 0.7635 0.9768 -0.0880 0.026 Uiso 1 calc R
C10 C 0.6209(7) 0.3138(6) 0.0607(3) 0.0392(13) Uani 1 d .
H10A H 0.6218 0.2580 0.0073 0.047 Uiso 1 calc R
H10B H 0.6011 0.2333 0.0962 0.047 Uiso 1 calc R
C11 C 0.2522(5) 0.5021(5) 0.5550(3) 0.0237(9) Uani 1 d .
H11 H 0.2646 0.4778 0.6066 0.028 Uiso 1 calc R
C12 C 0.2118(5) 0.6451(5) 0.5422(3) 0.0241(9) Uani 1 d .
H12 H 0.1983 0.7190 0.5852 0.029 Uiso 1 calc R
C13 C 0.1910(5) 0.6790(5) 0.4648(2) 0.0220(8) Uani 1 d .
H13 H 0.1636 0.7760 0.4560 0.026 Uiso 1 calc R
C14 C 0.2110(6) 0.5683(5) 0.4003(3) 0.0240(9) Uani 1 d .
C15 C 0.2551(6) 0.4266(5) 0.4170(3) 0.0269(9) Uani 1 d .
H15 H 0.2718 0.3517 0.3752 0.032 Uiso 1 calc R
C16 C 0.3129(6) 0.2382(5) 0.5074(3) 0.0337(11) Uani 1 d .
H16A H 0.3743 0.2517 0.5597 0.040 Uiso 1 calc R
H16B H 0.3829 0.2020 0.4679 0.040 Uiso 1 calc R
C17 C 0.1501(6) 0.1135(5) 0.5037(3) 0.0323(11) Uani 1 d .
C18 C 0.0950(6) 0.0629(5) 0.5731(3) 0.0340(11) Uani 1 d .
H18 H 0.1580 0.1041 0.6218 0.041 Uiso 1 calc R
C19 C -0.0560(6) -0.0508(5) 0.5699(3) 0.0339(11) Uani 1 d .
H19 H -0.0938 -0.0848 0.6166 0.041 Uiso 1 calc R
C20 C 0.1836(8) 0.5939(6) 0.3147(3) 0.0379(12) Uani 1 d .
H20A H 0.2832 0.5815 0.2884 0.045 Uiso 1 calc R
H20B H 0.0902 0.5110 0.2880 0.045 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'
Co Co 0.3494 0.9721 '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
Cl4 Co1 Cl2 114.81(5) . .
Cl4 Co1 Cl1 107.59(5) . .
Cl2 Co1 Cl1 106.57(5) . .
Cl4 Co1 Cl3 111.12(6) . .
Cl2 Co1 Cl3 105.26(5) . .
Cl1 Co1 Cl3 111.46(5) . .
C1 N1 C5 121.7(3) . .
C1 N1 C6 119.1(3) . .
C5 N1 C6 119.1(3) . .
C15 N2 C11 121.6(4) . .
C15 N2 C16 120.1(4) . .
C11 N2 C16 118.3(4) . .
C10 O1 H1 109.5 . .
C20 O2 H2 109.5 . .
N1 C1 C2 120.2(4) . .
N1 C1 H1A 119.9 . .
C2 C1 H1A 119.9 . .
C1 C2 C3 119.1(4) . .
C1 C2 H2A 120.4 . .
C3 C2 H2A 120.4 . .
C2 C3 C4 120.2(4) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 118.4(4) . .
C5 C4 C10 120.2(4) . .
C3 C4 C10 121.4(4) . .
N1 C5 C4 120.3(4) . .
N1 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
N1 C6 C7 109.3(3) . .
N1 C6 H6A 109.8 . .
C7 C6 H6A 109.8 . .
N1 C6 H6B 109.8 . .
C7 C6 H6B 109.8 . .
H6A C6 H6B 108.3 . .
C8 C7 C9 118.9(4) . 2_775
C8 C7 C6 120.5(4) . .
C9 C7 C6 120.6(4) 2_775 .
C9 C8 C7 120.4(4) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C7 120.7(4) . 2_775
C8 C9 H9 119.7 . .
C7 C9 H9 119.7 2_775 .
O1 C10 C4 113.9(4) . .
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 119.6(4) . .
N2 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C11 C12 C13 119.7(4) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C12 C13 C14 120.3(4) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C15 C14 C13 117.4(4) . .
C15 C14 C20 119.4(4) . .
C13 C14 C20 123.2(4) . .
N2 C15 C14 121.4(4) . .
N2 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
N2 C16 C17 109.6(4) . .
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 120.2(4) . 2_556
C18 C17 C16 119.7(5) . .
C19 C17 C16 120.1(5) 2_556 .
C17 C18 C19 119.8(5) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C18 C19 C17 120.0(5) . 2_556
C18 C19 H19 120.0 . .
C17 C19 H19 120.0 2_556 .
O2 C20 C14 114.0(4) . .
O2 C20 H20A 108.8 . .
C14 C20 H20A 108.8 . .
O2 C20 H20B 108.8 . .
C14 C20 H20B 108.8 . .
H20A C20 H20B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 Cl4 2.2570(13) .
Co1 Cl2 2.2753(12) .
Co1 Cl1 2.2877(12) .
Co1 Cl3 2.2946(13) .
N1 C1 1.344(5) .
N1 C5 1.353(5) .
N1 C6 1.495(5) .
N2 C15 1.331(6) .
N2 C11 1.360(6) .
N2 C16 1.502(5) .
O1 C10 1.385(8) .
O1 H1 0.8200 .
O2 C20 1.397(6) .
O2 H2 0.8200 .
C1 C2 1.373(6) .
C1 H1A 0.9300 .
C2 C3 1.384(7) .
C2 H2A 0.9300 .
C3 C4 1.395(7) .
C3 H3 0.9300 .
C4 C5 1.377(6) .
C4 C10 1.506(6) .
C5 H5 0.9300 .
C6 C7 1.509(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.391(5) .
C7 C9 1.397(6) 2_775
C8 C9 1.391(6) .
C8 H8 0.9300 .
C9 C7 1.397(6) 2_775
C9 H9 0.9300 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.370(6) .
C11 H11 0.9300 .
C12 C13 1.388(6) .
C12 H12 0.9300 .
C13 C14 1.394(6) .
C13 H13 0.9300 .
C14 C15 1.391(6) .
C14 C20 1.506(6) .
C15 H15 0.9300 .
C16 C17 1.519(7) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.379(7) .
C17 C19 1.402(8) 2_556
C18 C19 1.401(7) .
C18 H18 0.9300 .
C19 C17 1.402(8) 2_556
C19 H19 0.9300 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
