#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/20/8102056.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_8102056
loop_
_publ_author_name
'Zhang, C.-H.'
'Chen, M.-S.'
'Kuang, D.-Z.'
_publ_section_title
;
Crystal structure of tetra(4-methylpyridine)copper(II) diperchlorate, 
[Cu(C₆H₇N)₄][ClO₄]₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              483
_journal_page_last               484
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'C24 H28 Cl2 Cu N4 O8'
_chemical_formula_weight         634.94
_chemical_name_systematic
; 
tetra(4-methylpyridine)copper(II) diperchlorate 
;
_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                 108.760(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.778(8)
_cell_length_b                   10.214(4)
_cell_length_c                   16.128(7)
_cell_measurement_reflns_used    1493
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.10
_cell_measurement_theta_min      2.30
_cell_volume                     2929(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7235
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.8435
_exptl_absorpt_correction_T_min  0.7990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2577
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0764P)²+5.8738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                1427
_reflns_number_total             2577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1888.cff
_cod_data_source_block           51008b
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               8102056
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.0000 1.0000 0.0000 0.0675(4) Uani 1 4 a d S . .
N1 N 1.0421(3) 0.8910(5) 0.1090(3) 0.0550(12) Uani 1 8 f d . . .
N2 N 0.9148(3) 1.0614(5) 0.0407(3) 0.0554(12) Uani 1 8 f d . . .
C1 C 1.0853(4) 0.9376(7) 0.1845(4) 0.083(2) Uani 1 8 f d . . .
H1 H 1.0945 1.0273 0.1892 0.099 Uiso 1 8 f calc R . .
C2 C 1.1172(4) 0.8611(7) 0.2559(4) 0.088(2) Uani 1 8 f d . . .
H2 H 1.1479 0.8994 0.3073 0.106 Uiso 1 8 f calc R . .
C3 C 1.1051(4) 0.7293(6) 0.2534(4) 0.0613(16) Uani 1 8 f d . . .
C4 C 1.0603(4) 0.6829(6) 0.1760(5) 0.0724(18) Uani 1 8 f d . . .
H4 H 1.0492 0.5940 0.1703 0.087 Uiso 1 8 f calc R . .
C5 C 1.0305(4) 0.7642(7) 0.1055(4) 0.0713(18) Uani 1 8 f d . . .
H5 H 1.0009 0.7276 0.0529 0.086 Uiso 1 8 f calc R . .
C6 C 1.1406(5) 0.6425(7) 0.3310(4) 0.101(3) Uani 1 8 f d . . .
H6A H 1.1091 0.5676 0.3285 0.152 Uiso 1 8 f calc R . .
H6B H 1.1462 0.6903 0.3839 0.152 Uiso 1 8 f calc R . .
H6C H 1.1890 0.6142 0.3300 0.152 Uiso 1 8 f calc R . .
C7 C 0.8471(3) 1.0082(6) 0.0101(4) 0.0598(15) Uani 1 8 f d . . .
H7 H 0.8396 0.9417 -0.0312 0.072 Uiso 1 8 f calc R . .
C8 C 0.7878(3) 1.0456(6) 0.0360(4) 0.0608(16) Uani 1 8 f d . . .
H8 H 0.7414 1.0044 0.0127 0.073 Uiso 1 8 f calc R . .
C9 C 0.7963(3) 1.1439(5) 0.0962(4) 0.0541(14) Uani 1 8 f d . . .
C10 C 0.8663(4) 1.1997(6) 0.1276(4) 0.0725(18) Uani 1 8 f d . . .
H10 H 0.8751 1.2676 0.1681 0.087 Uiso 1 8 f calc R . .
C11 C 0.9227(4) 1.1556(7) 0.0994(4) 0.0749(19) Uani 1 8 f d . . .
H11 H 0.9698 1.1939 0.1227 0.090 Uiso 1 8 f calc R . .
C12 C 0.7334(4) 1.1855(7) 0.1285(5) 0.083(2) Uani 1 8 f d . . .
H12A H 0.6862 1.1723 0.0831 0.124 Uiso 1 8 f calc R . .
H12B H 0.7391 1.2765 0.1441 0.124 Uiso 1 8 f calc R . .
H12C H 0.7346 1.1343 0.1788 0.124 Uiso 1 8 f calc R . .
Cl1 Cl 0.87451(10) 0.67709(16) 0.88679(11) 0.0741(5) Uani 1 8 f d D . .
O1 O 0.9163(5) 0.7950(6) 0.9237(6) 0.062(3) Uani 0.612(12) 8 f d PDU A 1
O2 O 0.8916(6) 0.5830(7) 0.9551(4) 0.091(3) Uani 0.612(12) 8 f d PDU A 1
O3 O 0.9037(7) 0.6379(9) 0.8188(6) 0.132(5) Uani 0.612(12) 8 f d PDU A 1
O4 O 0.7980(4) 0.7090(11) 0.8548(9) 0.179(6) Uani 0.612(12) 8 f d PDU A 1
O1' O 0.9053(9) 0.8011(10) 0.8852(10) 0.095(6) Uani 0.388(12) 8 f d PDU A 2
O2' O 0.9313(9) 0.5856(14) 0.9360(11) 0.155(9) Uani 0.388(12) 8 f d PDU A 2
O3' O 0.8355(8) 0.6240(11) 0.8044(5) 0.093(5) Uani 0.388(12) 8 f d PDU A 2
O4' O 0.8190(9) 0.6873(15) 0.9344(11) 0.140(8) Uani 0.388(12) 8 f d PDU A 2
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
_geom_angle_publ_flag
N2 Cu1 N2 180.00(12) . 5_775 ?
N2 Cu1 N1 89.00(17) . 5_775 ?
N2 Cu1 N1 91.00(17) 5_775 5_775 ?
N2 Cu1 N1 91.00(17) . . ?
N2 Cu1 N1 89.00(17) 5_775 . ?
N1 Cu1 N1 179.999(1) 5_775 . ?
C5 N1 C1 116.3(5) . . ?
C5 N1 Cu1 119.6(4) . . ?
C1 N1 Cu1 124.0(4) . . ?
C7 N2 C11 116.0(5) . . ?
C7 N2 Cu1 121.3(4) . . ?
C11 N2 Cu1 122.7(4) . . ?
N1 C1 C2 123.2(6) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 121.2(6) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 115.0(6) . . ?
C4 C3 C6 122.8(6) . . ?
C2 C3 C6 122.2(6) . . ?
C3 C4 C5 121.4(6) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
N1 C5 C4 122.9(6) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 123.5(5) . . ?
N2 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C7 C8 C9 120.1(6) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 116.5(5) . . ?
C8 C9 C12 121.9(6) . . ?
C10 C9 C12 121.5(6) . . ?
C11 C10 C9 119.8(6) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
N2 C11 C10 124.1(6) . . ?
N2 C11 H11 117.9 . . ?
C10 C11 H11 117.9 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1' Cl1 O4 99.4(9) . . ?
O1' Cl1 O3' 115.2(7) . . ?
O4 Cl1 O3' 65.2(6) . . ?
O1' Cl1 O2 129.6(8) . . ?
O4 Cl1 O2 113.1(6) . . ?
O3' Cl1 O2 113.1(6) . . ?
O1' Cl1 O3 88.7(8) . . ?
O4 Cl1 O3 112.5(6) . . ?
O3' Cl1 O3 51.5(6) . . ?
O2 Cl1 O3 111.0(5) . . ?
O1' Cl1 O2' 111.0(7) . . ?
O4 Cl1 O2' 147.2(9) . . ?
O3' Cl1 O2' 109.7(7) . . ?
O2 Cl1 O2' 36.3(8) . . ?
O3 Cl1 O2' 81.0(8) . . ?
O1' Cl1 O1 23.8(6) . . ?
O4 Cl1 O1 108.2(5) . . ?
O3' Cl1 O1 139.0(6) . . ?
O2 Cl1 O1 106.6(4) . . ?
O3 Cl1 O1 104.8(5) . . ?
O2' Cl1 O1 96.0(8) . . ?
O1' Cl1 O4' 108.1(7) . . ?
O4 Cl1 O4' 50.6(7) . . ?
O3' Cl1 O4' 106.1(6) . . ?
O2 Cl1 O4' 70.5(7) . . ?
O3 Cl1 O4' 157.1(7) . . ?
O2' Cl1 O4' 106.2(7) . . ?
O1 Cl1 O4' 96.1(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.015(4) . ?
Cu1 N2 2.015(4) 5_775 ?
Cu1 N1 2.016(4) 5_775 ?
Cu1 N1 2.016(4) . ?
N1 C5 1.311(8) . ?
N1 C1 1.316(7) . ?
N2 C7 1.323(7) . ?
N2 C11 1.324(7) . ?
C1 C2 1.361(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.364(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.347(8) . ?
C3 C6 1.503(8) . ?
C4 C5 1.374(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.364(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.369(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(8) . ?
C9 C12 1.497(8) . ?
C10 C11 1.357(8) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
Cl1 O1' 1.396(8) . ?
Cl1 O4 1.400(7) . ?
Cl1 O3' 1.404(7) . ?
Cl1 O2 1.419(5) . ?
Cl1 O3 1.432(6) . ?
Cl1 O2' 1.448(8) . ?
Cl1 O1 1.457(6) . ?
Cl1 O4' 1.484(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 N1 C5 101.7(5) . . . . ?
N2 Cu1 N1 C5 -78.3(5) 5_775 . . . ?
N1 Cu1 N1 C5 178(100) 5_775 . . . ?
N2 Cu1 N1 C1 -82.7(5) . . . . ?
N2 Cu1 N1 C1 97.3(5) 5_775 . . . ?
N1 Cu1 N1 C1 -7(60) 5_775 . . . ?
N2 Cu1 N2 C7 58(57) 5_775 . . . ?
N1 Cu1 N2 C7 80.0(5) 5_775 . . . ?
N1 Cu1 N2 C7 -100.0(5) . . . . ?
N2 Cu1 N2 C11 -123(57) 5_775 . . . ?
N1 Cu1 N2 C11 -100.6(5) 5_775 . . . ?
N1 Cu1 N2 C11 79.4(5) . . . . ?
C5 N1 C1 C2 0.2(10) . . . . ?
Cu1 N1 C1 C2 -175.6(6) . . . . ?
N1 C1 C2 C3 -0.9(12) . . . . ?
C1 C2 C3 C4 0.3(11) . . . . ?
C1 C2 C3 C6 179.1(7) . . . . ?
C2 C3 C4 C5 0.9(10) . . . . ?
C6 C3 C4 C5 -177.9(6) . . . . ?
C1 N1 C5 C4 1.1(9) . . . . ?
Cu1 N1 C5 C4 177.0(5) . . . . ?
C3 C4 C5 N1 -1.6(10) . . . . ?
C11 N2 C7 C8 0.0(9) . . . . ?
Cu1 N2 C7 C8 179.5(4) . . . . ?
N2 C7 C8 C9 0.5(9) . . . . ?
C7 C8 C9 C10 -0.1(8) . . . . ?
C7 C8 C9 C12 -178.2(5) . . . . ?
C8 C9 C10 C11 -0.8(9) . . . . ?
C12 C9 C10 C11 177.3(6) . . . . ?
C7 N2 C11 C10 -1.0(9) . . . . ?
Cu1 N2 C11 C10 179.5(5) . . . . ?
C9 C10 C11 N2 1.4(11) . . . . ?
