#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:05:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180025 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/19/7031914.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_7031914
loop_
_publ_author_name
'Singh, Amanpreet'
'Singh, Ajnesh'
'Singh, Narinder'
_publ_section_title
;
 A Cu(ii) complex of an imidazolium-based ionic liquid: synthesis, X-ray
 structure and application in the selective electrochemical sensing of
 guanine.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16283
_journal_page_last               16288
_journal_paper_doi               10.1039/c4dt01759e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C24 H36 Cu2 N8 O10, 4(Cl O4), 4(H2O)'
_chemical_formula_sum            'C24 H40 Cl4 Cu2 N8 O30'
_chemical_formula_weight         1185.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9191(5)
_cell_length_b                   14.6740(6)
_cell_length_c                   11.9279(4)
_cell_measurement_reflns_used    4213
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.71
_cell_volume                     2261.23(15)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_molecular_graphics    'XP (Siemens)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008), OLEX2 (2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_source         'INCOATEC Imus micro-focus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0102
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            37305
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (sheldrick, 2003)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2327
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0584
_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)+(0.1152P)²+5.8064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1814
_reflns_number_gt                2042
_reflns_number_total             2327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01759e2.cif
_cod_data_source_block           ns16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031914.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pnnm
_cod_database_code               7031914
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.00033(4) -0.40999(4) 0.0000 0.0183(3) Uani 1 2 d S . .
O1 O -0.10513(19) -0.42583(15) -0.1175(2) 0.0227(5) Uani 1 1 d . . .
O2 O -0.10844(19) -0.57911(15) -0.1152(2) 0.0243(6) Uani 1 1 d . . .
O3 O 0.0089(4) -0.2628(3) 0.0000 0.0559(14) Uani 1 2 d S . .
N1 N -0.2680(2) -0.58643(18) -0.2624(3) 0.0239(7) Uani 1 1 d . . .
N2 N -0.3749(3) -0.6981(2) -0.2480(3) 0.0370(8) Uani 1 1 d . . .
C1 C -0.3538(3) -0.6142(3) -0.2123(4) 0.0342(9) Uani 1 1 d . . .
H1A H -0.3926 -0.5808 -0.1611 0.041 Uiso 1 1 calc R . .
C2 C -0.2323(3) -0.6550(2) -0.3313(3) 0.0302(8) Uani 1 1 d . . .
H2A H -0.1730 -0.6535 -0.3755 0.036 Uiso 1 1 calc R . .
C3 C -0.2999(3) -0.7246(3) -0.3223(3) 0.0317(8) Uani 1 1 d . . .
H3A H -0.2963 -0.7802 -0.3595 0.038 Uiso 1 1 calc R . .
C4 C -0.4643(5) -0.7534(4) -0.2150(5) 0.075(2) Uani 1 1 d . . .
H4A H -0.4696 -0.7545 -0.1348 0.112 Uiso 1 1 calc R . .
H4B H -0.4556 -0.8144 -0.2425 0.112 Uiso 1 1 calc R . .
H4C H -0.5262 -0.7276 -0.2462 0.112 Uiso 1 1 calc R . .
C5 C -0.2174(3) -0.4990(2) -0.2429(3) 0.0251(8) Uani 1 1 d . . .
H5A H -0.2695 -0.4540 -0.2238 0.030 Uiso 1 1 calc R . .
H5B H -0.1841 -0.4794 -0.3116 0.030 Uiso 1 1 calc R . .
C6 C -0.1372(3) -0.5024(2) -0.1499(3) 0.0209(7) Uani 1 1 d . . .
Cl1 Cl 0.0000 -0.5000 -0.5000 0.0599(8) Uani 1 4 d SD . .
O4 O 0.0045(8) -0.4595(10) -0.6073(9) 0.119(6) Uani 0.50 1 d PD . 1
O5 O 0.0515(17) -0.4156(10) -0.5000 0.126(8) Uani 0.50 2 d SPD . 2
O6 O -0.1110(7) -0.4654(12) -0.5000 0.082(4) Uani 0.50 2 d SPD . 3
Cl2 Cl -0.61455(13) -0.59638(12) 0.0000 0.0617(6) Uani 1 2 d SD . .
O7 O -0.5736(7) -0.5851(5) 0.1145(7) 0.090(4) Uani 0.50 1 d PD A 1
O8 O -0.5058(5) -0.6099(8) 0.0000 0.158(6) Uani 1 2 d SD A 2
O9 O -0.6675(4) -0.6799(3) 0.0000 0.0599(14) Uani 1 2 d SD A 3
O10 O -0.6790(5) -0.5168(3) 0.0000 0.0635(16) Uani 1 2 d SD A 4
Cl3 Cl 0.0000 0.0000 0.0000 0.1118(19) Uani 1 4 d SD . .
O11 O -0.011(2) 0.0653(13) 0.0876(15) 0.240(17) Uani 0.50 1 d PD B 1
O12 O 0.1107(7) -0.0145(15) 0.0000 0.221(19) Uani 0.50 2 d SPD B 2
O13 O 0.052(2) 0.0834(11) 0.0000 0.26(3) Uani 0.50 2 d SPD B 3
O14 O 0.1929(11) -0.1875(9) -0.0608(10) 0.106(4) Uani 0.50 1 d P . 1
O15 O 0.2637(15) -0.227(2) 0.0000 0.144(8) Uani 0.50 2 d SP C 2
O16 O 0.155(4) -0.235(4) 0.0000 0.31(3) Uani 0.50 2 d SP D 3
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'
Cu Cu 0.3201 1.2651 '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'
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
O2 Cu1 O2 88.69(16) 5_545 2_545
O2 Cu1 O1 168.48(11) 5_545 .
O2 Cu1 O1 89.12(12) 2_545 .
O2 Cu1 O1 89.12(12) 5_545 6
O2 Cu1 O1 168.48(11) 2_545 6
O1 Cu1 O1 90.78(15) . 6
O2 Cu1 O3 92.57(11) 5_545 .
O2 Cu1 O3 92.57(11) 2_545 .
O1 Cu1 O3 98.83(11) . .
O1 Cu1 O3 98.83(11) 6 .
O2 Cu1 Cu1 85.46(7) 5_545 5_545
O2 Cu1 Cu1 85.46(7) 2_545 5_545
O1 Cu1 Cu1 83.09(7) . 5_545
O1 Cu1 Cu1 83.09(7) 6 5_545
O3 Cu1 Cu1 177.24(13) . 5_545
C6 O1 Cu1 123.5(2) . .
C6 O2 Cu1 120.9(2) . 5_545
C1 N1 C2 108.9(3) . .
C1 N1 C5 125.0(3) . .
C2 N1 C5 126.0(3) . .
C1 N2 C3 109.0(3) . .
C1 N2 C4 126.1(3) . .
C3 N2 C4 125.0(3) . .
N1 C1 N2 108.2(3) . .
C3 C2 N1 106.8(3) . .
C2 C3 N2 107.1(3) . .
N1 C5 C6 113.2(3) . .
O2 C6 O1 127.0(3) . .
O2 C6 C5 118.2(3) . .
O1 C6 C5 114.8(3) . .
O5 Cl1 O5 180.000(4) 5_544 .
O5 Cl1 O4 113.0(6) 5_544 6_554
O5 Cl1 O4 67.0(6) . 6_554
O5 Cl1 O4 67.0(6) 5_544 5_544
O5 Cl1 O4 113.0(6) . 5_544
O4 Cl1 O4 50.0(13) 6_554 5_544
O5 Cl1 O4 113.0(6) 5_544 .
O5 Cl1 O4 67.0(6) . .
O4 Cl1 O4 130.0(13) 6_554 .
O4 Cl1 O4 180.0(11) 5_544 .
O5 Cl1 O4 67.0(6) 5_544 2_545
O5 Cl1 O4 113.0(6) . 2_545
O4 Cl1 O4 180.000(2) 6_554 2_545
O4 Cl1 O4 130.0(13) 5_544 2_545
O4 Cl1 O4 50.0(13) . 2_545
O5 Cl1 O6 98.8(11) 5_544 5_544
O5 Cl1 O6 81.2(11) . 5_544
O4 Cl1 O6 95.8(5) 6_554 5_544
O4 Cl1 O6 84.2(5) 5_544 5_544
O4 Cl1 O6 95.8(5) . 5_544
O4 Cl1 O6 84.2(5) 2_545 5_544
O5 Cl1 O6 81.2(11) 5_544 .
O5 Cl1 O6 98.8(11) . .
O4 Cl1 O6 84.2(5) 6_554 .
O4 Cl1 O6 95.8(5) 5_544 .
O4 Cl1 O6 84.2(5) . .
O4 Cl1 O6 95.8(5) 2_545 .
O6 Cl1 O6 180.000(3) 5_544 .
O4 O4 Cl1 65.0(7) 2_545 .
O9 Cl2 O8 111.1(6) . .
O9 Cl2 O10 115.3(4) . .
O8 Cl2 O10 133.5(6) . .
O9 Cl2 O7 105.9(4) . .
O8 Cl2 O7 70.1(4) . .
O10 Cl2 O7 96.7(3) . .
O9 Cl2 O7 105.9(4) . 6
O8 Cl2 O7 70.1(4) . 6
O10 Cl2 O7 96.7(3) . 6
O7 Cl2 O7 135.8(9) . 6
O13 Cl3 O13 180.0(15) . 5
O13 Cl3 O11 122.5(13) . 2
O13 Cl3 O11 57.5(13) 5 2
O13 Cl3 O11 57.5(13) . .
O13 Cl3 O11 122.5(13) 5 .
O11 Cl3 O11 85.7(19) 2 .
O13 Cl3 O11 122.5(13) . 5
O13 Cl3 O11 57.5(13) 5 5
O11 Cl3 O11 94.3(19) 2 5
O11 Cl3 O11 180(2) . 5
O13 Cl3 O11 57.5(13) . 6
O13 Cl3 O11 122.5(13) 5 6
O11 Cl3 O11 180.0(7) 2 6
O11 Cl3 O11 94.3(19) . 6
O11 Cl3 O11 85.7(19) 5 6
O13 Cl3 O12 69.5(15) . .
O13 Cl3 O12 110.5(15) 5 .
O11 Cl3 O12 78.4(11) 2 .
O11 Cl3 O12 101.6(11) . .
O11 Cl3 O12 78.4(11) 5 .
O11 Cl3 O12 101.6(11) 6 .
O13 Cl3 O12 110.5(15) . 5
O13 Cl3 O12 69.5(15) 5 5
O11 Cl3 O12 101.6(11) 2 5
O11 Cl3 O12 78.4(11) . 5
O11 Cl3 O12 101.6(11) 5 5
O11 Cl3 O12 78.4(11) 6 5
O12 Cl3 O12 180.0(17) . 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.966(3) 5_545
Cu1 O2 1.966(3) 2_545
Cu1 O1 1.968(2) .
Cu1 O1 1.968(2) 6
Cu1 O3 2.163(5) .
Cu1 Cu1 2.6416(11) 5_545
O1 C6 1.258(4) .
O2 C6 1.255(4) .
O2 Cu1 1.966(3) 5_545
N1 C1 1.323(5) .
N1 C2 1.378(4) .
N1 C5 1.459(4) .
N2 C1 1.331(5) .
N2 C3 1.370(5) .
N2 C4 1.466(5) .
C2 C3 1.348(5) .
C5 C6 1.519(5) .
Cl1 O5 1.406(8) 5_544
Cl1 O5 1.406(8) .
Cl1 O4 1.412(8) 6_554
Cl1 O4 1.412(8) 5_544
Cl1 O4 1.412(8) .
Cl1 O4 1.412(8) 2_545
Cl1 O6 1.522(7) 5_544
Cl1 O6 1.522(7) .
O4 O4 1.19(3) 2_545
Cl2 O9 1.403(4) .
Cl2 O8 1.419(7) .
Cl2 O10 1.434(5) .
Cl2 O7 1.474(6) .
Cl2 O7 1.474(6) 6
Cl3 O13 1.400(9) .
Cl3 O13 1.400(9) 5
Cl3 O11 1.426(9) 2
Cl3 O11 1.426(9) .
Cl3 O11 1.426(9) 5
Cl3 O11 1.426(9) 6
Cl3 O12 1.446(9) .
Cl3 O12 1.446(9) 5
O14 O14 1.45(2) 6
