#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/33/8103376.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_8103376
loop_
_publ_author_name
'Li-Min Li'
'Huan-Mei Guo'
'Yu-Feng Li'
'Zeng-Hui Zhang'
'Li Liu'
_publ_section_title
;
 Crystal structure of tetrapyridine-bis(trichloroacetato)copper(II),
 Cu(C2Cl3O2)2(C5H5N)4
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              257
_journal_volume                  227
_journal_year                    2012
_chemical_formula_moiety         'C24 H20 Cl6 Cu N4 O4'
_chemical_formula_sum            'C24 H20 Cl6 Cu N4 O4'
_chemical_formula_weight         704.69
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 97.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1776(18)
_cell_length_b                   16.938(3)
_cell_length_c                   18.819(4)
_cell_measurement_reflns_used    2986
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.16
_cell_volume                     2902.2(10)
_computing_cell_refinement       'SAINT (Bruker 1997)'
_computing_data_collection       'SMART (Bruker 1997)'
_computing_data_reduction        'SAINT (Bruker 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0766
_diffrn_reflns_av_sigmaI/netI    0.1216
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13174
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0601
_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)+(0.0913P)²+4.6828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                2986
_reflns_number_total             3305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3739.cff
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
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      C2/c
_cod_database_code               8103376
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.0000 0.27697(2) 0.2500 0.02915(19) Uani 1 2 d S
Cl1 Cl 0.50692(12) 0.36345(7) 0.35085(7) 0.0680(3) Uani 1 1 d .
Cl2 Cl 0.56325(13) 0.26034(8) 0.47070(6) 0.0691(3) Uani 1 1 d .
Cl3 Cl 0.32766(13) 0.37292(8) 0.46598(6) 0.0764(4) Uani 1 1 d .
O1 O 0.2053(3) 0.28471(14) 0.33700(14) 0.0457(6) Uani 1 1 d .
O2 O 0.3401(3) 0.17944(14) 0.37368(19) 0.0594(7) Uani 1 1 d .
N1 N -0.0887(3) 0.36391(14) 0.30782(13) 0.0322(5) Uani 1 1 d .
N2 N 0.0996(3) 0.19260(14) 0.19560(13) 0.0311(5) Uani 1 1 d .
C1 C -0.0564(4) 0.36509(19) 0.37916(17) 0.0400(7) Uani 1 1 d .
H1A H -0.0070 0.3223 0.4018 0.048 Uiso 1 1 calc R
C2 C -0.0938(4) 0.4275(2) 0.4204(2) 0.0513(8) Uani 1 1 d .
H2A H -0.0713 0.4262 0.4699 0.062 Uiso 1 1 calc R
C3 C -0.1648(5) 0.4918(2) 0.3872(2) 0.0539(9) Uani 1 1 d .
H3A H -0.1879 0.5354 0.4136 0.065 Uiso 1 1 calc R
C4 C -0.2008(4) 0.48997(19) 0.3137(2) 0.0504(8) Uani 1 1 d .
H4A H -0.2505 0.5321 0.2900 0.060 Uiso 1 1 calc R
C5 C -0.1624(4) 0.42537(18) 0.27604(18) 0.0398(7) Uani 1 1 d .
H5A H -0.1886 0.4242 0.2267 0.048 Uiso 1 1 calc R
C6 C 0.2456(3) 0.19218(19) 0.19579(18) 0.0394(7) Uani 1 1 d .
H11A H 0.3004 0.2325 0.2198 0.047 Uiso 1 1 calc R
C7 C 0.3183(4) 0.1348(2) 0.1621(2) 0.0493(8) Uani 1 1 d .
H12A H 0.4200 0.1360 0.1638 0.059 Uiso 1 1 calc R
C8 C 0.2368(4) 0.0755(2) 0.1257(2) 0.0510(9) Uani 1 1 d .
H13A H 0.2827 0.0359 0.1024 0.061 Uiso 1 1 calc R
C9 C 0.0866(4) 0.0760(2) 0.12437(19) 0.0455(8) Uani 1 1 d .
H14A H 0.0297 0.0368 0.1000 0.055 Uiso 1 1 calc R
C10 C 0.0212(3) 0.13511(17) 0.15937(17) 0.0363(6) Uani 1 1 d .
H15A H -0.0804 0.1352 0.1579 0.044 Uiso 1 1 calc R
C11 C 0.3101(3) 0.24919(18) 0.37087(17) 0.0357(6) Uani 1 1 d .
C12 C 0.4223(3) 0.30756(19) 0.41427(17) 0.0383(6) Uani 1 1 d .
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'
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'
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'
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
N2 Cu1 N2 91.05(13) 2 .
N2 Cu1 N1 90.22(10) 2 .
N2 Cu1 N1 176.69(9) . .
N2 Cu1 N1 176.69(9) 2 2
N2 Cu1 N1 90.22(10) . 2
N1 Cu1 N1 88.67(13) . 2
N2 Cu1 O1 91.05(9) 2 2
N2 Cu1 O1 93.45(10) . 2
N1 Cu1 O1 89.57(10) . 2
N1 Cu1 O1 85.83(9) 2 2
N2 Cu1 O1 93.45(10) 2 .
N2 Cu1 O1 91.05(9) . .
N1 Cu1 O1 85.83(9) . .
N1 Cu1 O1 89.57(10) 2 .
O1 Cu1 O1 173.57(12) 2 .
C11 O1 Cu1 146.8(2) . .
C1 N1 C5 118.1(3) . .
C1 N1 Cu1 119.2(2) . .
C5 N1 Cu1 122.0(2) . .
C6 N2 C10 117.9(3) . .
C6 N2 Cu1 120.9(2) . .
C10 N2 Cu1 121.14(19) . .
N1 C1 C2 122.4(3) . .
N1 C1 H1A 118.8 . .
C2 C1 H1A 118.8 . .
C3 C2 C1 119.2(3) . .
C3 C2 H2A 120.4 . .
C1 C2 H2A 120.4 . .
C2 C3 C4 118.4(3) . .
C2 C3 H3A 120.8 . .
C4 C3 H3A 120.8 . .
C5 C4 C3 119.4(3) . .
C5 C4 H4A 120.3 . .
C3 C4 H4A 120.3 . .
N1 C5 C4 122.4(3) . .
N1 C5 H5A 118.8 . .
C4 C5 H5A 118.8 . .
N2 C6 C7 123.0(3) . .
N2 C6 H11A 118.5 . .
C7 C6 H11A 118.5 . .
C6 C7 C8 118.5(3) . .
C6 C7 H12A 120.7 . .
C8 C7 H12A 120.7 . .
C9 C8 C7 118.9(3) . .
C9 C8 H13A 120.6 . .
C7 C8 H13A 120.6 . .
C8 C9 C10 119.5(3) . .
C8 C9 H14A 120.2 . .
C10 C9 H14A 120.2 . .
N2 C10 C9 122.1(3) . .
N2 C10 H15A 118.9 . .
C9 C10 H15A 118.9 . .
O2 C11 O1 130.7(3) . .
O2 C11 C12 117.3(3) . .
O1 C11 C12 112.0(3) . .
C11 C12 Cl2 114.2(2) . .
C11 C12 Cl3 110.0(2) . .
Cl2 C12 Cl3 109.06(17) . .
C11 C12 Cl1 107.3(2) . .
Cl2 C12 Cl1 107.31(17) . .
Cl3 C12 Cl1 108.78(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 2.040(2) 2
Cu1 N2 2.040(2) .
Cu1 N1 2.059(2) .
Cu1 N1 2.059(2) 2
Cu1 O1 2.339(2) 2
Cu1 O1 2.339(2) .
Cl1 C12 1.777(3) .
Cl2 C12 1.759(3) .
Cl3 C12 1.772(3) .
O1 C11 1.241(4) .
O2 C11 1.213(4) .
N1 C1 1.338(4) .
N1 C5 1.341(4) .
N2 C6 1.339(4) .
N2 C10 1.344(4) .
C1 C2 1.380(5) .
C1 H1A 0.9300 .
C2 C3 1.378(6) .
C2 H2A 0.9300 .
C3 C4 1.380(6) .
C3 H3A 0.9300 .
C4 C5 1.374(5) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.378(5) .
C6 H11A 0.9300 .
C7 C8 1.382(6) .
C7 H12A 0.9300 .
C8 C9 1.375(5) .
C8 H13A 0.9300 .
C9 C10 1.377(4) .
C9 H14A 0.9300 .
C10 H15A 0.9300 .
C11 C12 1.579(4) .
