#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/21/8102119.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_8102119
loop_
_publ_author_name
'Yao, Jing-Cai'
'Yao, Feng-Juan'
'Li, Yun-Chao'
'Wang, Jian-Ge'
_publ_section_title
;
Refinement of the crystal structure of tetra(imidazole)copper(II) 
diperchlorate, Cu(C₃N₂H₄)₄(ClO₄)₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              211
_journal_page_last               212
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     Cu(C3N2H4)4(ClO4)2
_chemical_formula_sum            'C12 H16 Cl2 Cu N8 O8'
_chemical_formula_weight         534.77
_chemical_name_systematic
;
tetra(imidazole)copper(II) diperchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.772(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2154(15)
_cell_length_b                   16.404(3)
_cell_length_c                   8.0937(14)
_cell_measurement_reflns_used    3474
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.48
_cell_volume                     1026.4(3)
_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      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6113
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  0.6721
_exptl_absorpt_correction_T_min  0.5805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2359
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0473P)²+0.9489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                2121
_reflns_number_total             2359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2001.cff
_cod_data_source_block           aaa
_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      P12(1)/c1
_cod_database_code               8102119
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cl1 Cl 0.90276(8) 0.61765(4) 0.78376(9) 0.04517(19) Uani 0.576(9) 4 e d PD A 1
O1 O 0.7587(11) 0.5621(5) 0.7507(17) 0.0452(12) Uani 0.576(9) 4 e d PDU A 1
O2 O 1.0385(13) 0.5902(5) 0.9398(9) 0.0743(17) Uani 0.576(9) 4 e d PDU A 1
O3 O 0.8460(8) 0.6982(3) 0.8171(12) 0.0787(17) Uani 0.576(9) 4 e d PDU A 1
O4 O 0.9657(12) 0.6178(6) 0.6419(10) 0.0975(19) Uani 0.576(9) 4 e d PDU A 1
Cl1' Cl 0.90276(8) 0.61765(4) 0.78376(9) 0.04517(19) Uani 0.424(9) 4 e d PD A 2
O1' O 0.7490(16) 0.5710(8) 0.771(2) 0.0452(12) Uani 0.424(9) 4 e d PDU A 2
O2' O 1.0247(19) 0.6112(8) 0.9531(12) 0.0743(17) Uani 0.424(9) 4 e d PDU A 2
O3' O 0.8563(11) 0.6983(4) 0.7235(15) 0.0787(17) Uani 0.424(9) 4 e d PDU A 2
O4' O 0.9752(17) 0.5806(7) 0.6571(14) 0.0975(19) Uani 0.424(9) 4 e d PDU A 2
Cu1 Cu 0.5000 0.5000 0.5000 0.03198(15) Uani 1 2 b d S . .
N1 N 0.5945(3) 0.54045(13) 0.3152(3) 0.0372(4) Uani 1 4 e d . . .
N2 N 0.7175(4) 0.54238(17) 0.1142(4) 0.0590(7) Uani 1 4 e d . . .
H2N H 0.7663 0.5251 0.0421 0.071 Uiso 1 4 e calc R . .
N3 N 0.3601(3) 0.60256(12) 0.4765(3) 0.0359(4) Uani 1 4 e d . . .
N4 N 0.1434(3) 0.68749(16) 0.3968(4) 0.0563(6) Uani 1 4 e d . . .
H4N H 0.0415 0.7066 0.3441 0.068 Uiso 1 4 e calc R . .
C1 C 0.6692(5) 0.49684(18) 0.2253(4) 0.0530(7) Uani 1 4 e d . . .
H1 H 0.6862 0.4408 0.2377 0.064 Uiso 1 4 e calc R . .
C2 C 0.6765(5) 0.6206(2) 0.1345(5) 0.0628(8) Uani 1 4 e d . . .
H2 H 0.6967 0.6661 0.0755 0.075 Uiso 1 4 e calc R . .
C3 C 0.6003(5) 0.61897(19) 0.2582(4) 0.0623(9) Uani 1 4 e d . . .
H3 H 0.5578 0.6644 0.2990 0.075 Uiso 1 4 e calc R . .
C4 C 0.1965(4) 0.61205(17) 0.3787(4) 0.0496(7) Uani 1 4 e d . . .
H4 H 0.1278 0.5719 0.3074 0.059 Uiso 1 4 e calc R . .
C5 C 0.2754(4) 0.72846(18) 0.5106(5) 0.0581(8) Uani 1 4 e d . . .
H5 H 0.2744 0.7820 0.5478 0.070 Uiso 1 4 e calc R . .
C6 C 0.4104(4) 0.67597(17) 0.5604(4) 0.0527(7) Uani 1 4 e d . . .
H6 H 0.5200 0.6877 0.6391 0.063 Uiso 1 4 e 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
_geom_angle_publ_flag
O4 Cl1 O1 110.7(5) . . ?
O4 Cl1 O2 109.0(5) . . ?
O1 Cl1 O2 107.9(4) . . ?
O4 Cl1 O3 112.2(3) . . ?
O1 Cl1 O3 108.2(4) . . ?
O2 Cl1 O3 108.8(4) . . ?
N3 Cu1 N3 180.00(12) . 3_666 ?
N3 Cu1 N1 90.32(8) . . ?
N3 Cu1 N1 89.68(8) 3_666 . ?
N3 Cu1 N1 89.68(8) . 3_666 ?
N3 Cu1 N1 90.32(8) 3_666 3_666 ?
N1 Cu1 N1 180.0 . 3_666 ?
C1 N1 C3 104.4(2) . . ?
C1 N1 Cu1 127.02(19) . . ?
C3 N1 Cu1 128.57(18) . . ?
C1 N2 C2 108.0(3) . . ?
C1 N2 H2N 126.0 . . ?
C2 N2 H2N 126.0 . . ?
C4 N3 C6 105.5(2) . . ?
C4 N3 Cu1 126.16(18) . . ?
C6 N3 Cu1 128.27(17) . . ?
C4 N4 C5 108.7(2) . . ?
C4 N4 H4N 125.6 . . ?
C5 N4 H4N 125.6 . . ?
N1 C1 N2 111.8(3) . . ?
N1 C1 H1 124.1 . . ?
N2 C1 H1 124.1 . . ?
C3 C2 N2 105.6(3) . . ?
C3 C2 H2 127.2 . . ?
N2 C2 H2 127.2 . . ?
C2 C3 N1 110.2(3) . . ?
C2 C3 H3 124.9 . . ?
N1 C3 H3 124.9 . . ?
N3 C4 N4 110.4(3) . . ?
N3 C4 H4 124.8 . . ?
N4 C4 H4 124.8 . . ?
N4 C5 C6 106.0(2) . . ?
N4 C5 H5 127.0 . . ?
C6 C5 H5 127.0 . . ?
C5 C6 N3 109.3(3) . . ?
C5 C6 H6 125.3 . . ?
N3 C6 H6 125.3 . . ?
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
Cl1 O4 1.410(5) . ?
Cl1 O1 1.445(5) . ?
Cl1 O2 1.445(5) . ?
Cl1 O3 1.456(5) . ?
Cu1 N3 2.0099(19) . ?
Cu1 N3 2.0100(19) 3_666 ?
Cu1 N1 2.016(2) . ?
Cu1 N1 2.016(2) 3_666 ?
N1 C1 1.312(4) . ?
N1 C3 1.375(4) . ?
N2 C1 1.329(4) . ?
N2 C2 1.350(4) . ?
N2 H2N 0.8600 . ?
N3 C4 1.318(3) . ?
N3 C6 1.376(3) . ?
N4 C4 1.336(4) . ?
N4 C5 1.342(4) . ?
N4 H4N 0.8600 . ?
C1 H1 0.9300 . ?
C2 C3 1.349(4) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.353(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N O1 0.86 2.42 3.090(12) 135.7 1_554
N2 H2N O1' 0.86 2.28 2.917(17) 130.8 1_554
N2 H2N O2 0.86 2.45 3.087(10) 131.3 3_766
N4 H4N O3 0.86 2.20 2.972(6) 149.9 4_475
N4 H4N O3' 0.86 2.17 2.967(9) 154.6 4_475
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
N3 Cu1 N1 C1 -162.2(3) . . . . ?
N3 Cu1 N1 C1 17.8(3) 3_666 . . . ?
N1 Cu1 N1 C1 0(6) 3_666 . . . ?
N3 Cu1 N1 C3 19.7(3) . . . . ?
N3 Cu1 N1 C3 -160.3(3) 3_666 . . . ?
N1 Cu1 N1 C3 -178(6) 3_666 . . . ?
N3 Cu1 N3 C4 -49(13) 3_666 . . . ?
N1 Cu1 N3 C4 95.9(2) . . . . ?
N1 Cu1 N3 C4 -84.1(2) 3_666 . . . ?
N3 Cu1 N3 C6 129(13) 3_666 . . . ?
N1 Cu1 N3 C6 -86.2(2) . . . . ?
N1 Cu1 N3 C6 93.8(2) 3_666 . . . ?
C3 N1 C1 N2 -1.3(4) . . . . ?
Cu1 N1 C1 N2 -179.7(2) . . . . ?
C2 N2 C1 N1 1.5(4) . . . . ?
C1 N2 C2 C3 -1.1(4) . . . . ?
N2 C2 C3 N1 0.3(4) . . . . ?
C1 N1 C3 C2 0.6(4) . . . . ?
Cu1 N1 C3 C2 179.0(2) . . . . ?
C6 N3 C4 N4 0.4(3) . . . . ?
Cu1 N3 C4 N4 178.73(19) . . . . ?
C5 N4 C4 N3 -0.5(4) . . . . ?
C4 N4 C5 C6 0.4(4) . . . . ?
N4 C5 C6 N3 -0.1(4) . . . . ?
C4 N3 C6 C5 -0.2(4) . . . . ?
Cu1 N3 C6 C5 -178.5(2) . . . . ?
