#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:34:03 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185268 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/53/7225362.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_7225362
loop_
_publ_author_name
'Qureshi, Naseem'
'Yufit, Dmitri S.'
'Steed, Kirsty M.'
'Howard, Judith A. K.'
'Steed, Jonathan W.'
_publ_section_title
;
 Anion hydrogen bonding from a ‘revealed’ urea ligand
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5333
_journal_paper_doi               10.1039/C6CE01039C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C26 H26 Cu N8 O8 S2'
_chemical_formula_weight         706.21
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-26 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9556(3)
_cell_length_b                   21.6859(9)
_cell_length_c                   7.1433(4)
_cell_measurement_reflns_used    2634
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.537
_cell_measurement_theta_min      2.302
_cell_volume                     1370.60(11)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics
;
Olex2, Durham University (compiled Jul 18 2008 15:30:44)
;
_computing_publication_material
;
Olex2, Durham University (compiled Jul 18 2008 15:30:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)/Bruker'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART 6000 CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13846
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.88
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.9701
_exptl_absorpt_correction_T_min  0.8706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2006/1 (Bruker,2006)'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0405
_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)+(0.0400P)²+2.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                2379
_reflns_number_total             3301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01039c1.cif
_cod_data_source_block           3_NAS3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225358--7225363.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7225362
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.5000 0.5000 0.01566(13) Uani 1 2 d S . .
S1 S -0.09201(8) 0.65637(3) 0.14817(12) 0.02399(18) Uani 1 1 d . . .
O1 O 0.4535(2) 0.56823(9) 0.3207(3) 0.0184(4) Uani 1 1 d . A .
O2 O 0.6485(2) 0.56395(9) 0.7332(3) 0.0216(4) Uani 1 1 d . A .
O3 O 0.7339(2) 0.62862(11) 0.5414(3) 0.0282(5) Uani 1 1 d . A .
O4 O 0.6043(3) 0.66210(10) 0.7523(3) 0.0279(5) Uani 1 1 d . A .
N1 N 0.4580(3) 0.62538(11) 0.0548(4) 0.0190(5) Uani 1 1 d . A .
N2 N 0.6235(3) 0.54630(11) 0.1178(4) 0.0170(5) Uani 1 1 d . A .
N3 N 0.6894(3) 0.48207(10) 0.3859(3) 0.0131(5) Uani 0.70 1 d P A 1
C10 C 0.8423(3) 0.49281(11) 0.1432(3) 0.0129(5) Uani 0.70 1 d P A 1
H10 H 0.8551 0.5098 0.0242 0.019 Uiso 1 1 calc R A 1
N4 N 0.6635(3) 0.61927(11) 0.6735(4) 0.0185(5) Uani 1 1 d . . .
C1 C -0.2013(4) 0.72145(15) 0.2011(5) 0.0240(7) Uani 1 1 d . . .
C2 C 0.0836(3) 0.68881(13) 0.1203(4) 0.0176(6) Uani 1 1 d . . .
C3 C 0.1984(3) 0.64666(13) 0.1015(4) 0.0179(6) Uani 1 1 d . . .
C4 C 0.3408(3) 0.66762(13) 0.0807(4) 0.0173(6) Uani 1 1 d . . .
C5 C 0.3715(3) 0.73056(14) 0.0748(4) 0.0203(6) Uani 1 1 d . . .
C6 C 0.2562(3) 0.77192(14) 0.0920(4) 0.0224(6) Uani 1 1 d . . .
C7 C 0.1132(3) 0.75185(13) 0.1149(4) 0.0199(6) Uani 1 1 d . . .
C8 C 0.5078(3) 0.57952(12) 0.1742(4) 0.0160(5) Uani 1 1 d . . .
C9 C 0.7206(3) 0.50550(12) 0.2227(4) 0.0156(5) Uani 1 1 d . . .
C10A C 0.6894(3) 0.48207(10) 0.3859(3) 0.0131(5) Uani 0.30 1 d P A 2
N3A N 0.8423(3) 0.49281(11) 0.1432(3) 0.0129(5) Uani 0.30 1 d P A 2
C11 C 0.9449(3) 0.45532(14) 0.2376(5) 0.0213(6) Uani 1 1 d . . .
C12 C 0.9274(3) 0.43002(14) 0.4110(5) 0.0218(6) Uani 1 1 d . A .
C13 C 0.7971(3) 0.44434(14) 0.4786(5) 0.0205(6) Uani 1 1 d . . .
H1A H -0.291(4) 0.7079(16) 0.253(5) 0.027(9) Uiso 1 1 d . . .
H1B H -0.238(4) 0.7480(18) 0.082(5) 0.036(10) Uiso 1 1 d . . .
H1C H -0.139(4) 0.7490(18) 0.294(5) 0.034(10) Uiso 1 1 d . . .
H1N H 0.511(4) 0.6340(17) -0.033(5) 0.024(9) Uiso 1 1 d . . .
H2N H 0.648(4) 0.5534(16) 0.008(5) 0.026(9) Uiso 1 1 d . . .
H3 H 0.183(4) 0.6050(16) 0.101(5) 0.023(9) Uiso 1 1 d . . .
H5 H 0.468(4) 0.7461(15) 0.064(5) 0.019(8) Uiso 1 1 d . . .
H6 H 0.273(4) 0.8180(17) 0.095(5) 0.030(9) Uiso 1 1 d . . .
H7 H 0.037(4) 0.7820(17) 0.124(5) 0.031(10) Uiso 1 1 d . . .
H11 H 1.025(4) 0.4484(15) 0.189(5) 0.022(9) Uiso 1 1 d . . .
H12 H 0.998(4) 0.4071(16) 0.479(5) 0.023(9) Uiso 1 1 d . . .
H13 H 0.777(4) 0.4302(18) 0.594(6) 0.037(10) Uiso 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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
O1 Cu1 O1 180.00(11) . 3_666
O1 Cu1 C10A 90.67(9) . 3_666
O1 Cu1 C10A 89.33(9) 3_666 3_666
O1 Cu1 N3 90.67(9) . 3_666
O1 Cu1 N3 89.33(9) 3_666 3_666
C10A Cu1 N3 0.00(6) 3_666 3_666
O1 Cu1 N3 89.33(9) . .
O1 Cu1 N3 90.67(9) 3_666 .
C10A Cu1 N3 180.0 3_666 .
N3 Cu1 N3 180.0 3_666 .
O1 Cu1 O2 93.22(8) . .
O1 Cu1 O2 86.78(8) 3_666 .
C10A Cu1 O2 91.06(8) 3_666 .
N3 Cu1 O2 91.06(8) 3_666 .
N3 Cu1 O2 88.95(8) . .
O1 Cu1 O2 86.78(8) . 3_666
O1 Cu1 O2 93.22(8) 3_666 3_666
C10A Cu1 O2 88.94(8) 3_666 3_666
N3 Cu1 O2 88.94(8) 3_666 3_666
N3 Cu1 O2 91.05(8) . 3_666
O2 Cu1 O2 180.0 . 3_666
C2 S1 C1 103.64(15) . .
C8 O1 Cu1 128.84(18) . .
N4 O2 Cu1 112.52(16) . .
C8 N1 C4 124.9(3) . .
C8 N1 H1N 117(2) . .
C4 N1 H1N 117(2) . .
C8 N2 C9 128.2(3) . .
C8 N2 H2N 119(2) . .
C9 N2 H2N 112(2) . .
C9 N3 C13 115.2(2) . .
C9 N3 Cu1 125.16(18) . .
C13 N3 Cu1 119.7(2) . .
C11 C10 C9 117.2(3) . .
C11 C10 H10 121.4 . .
C9 C10 H10 121.4 . .
O3 N4 O4 121.8(2) . .
O3 N4 O2 120.0(2) . .
O4 N4 O2 118.2(2) . .
S1 C1 H1A 111(2) . .
S1 C1 H1B 112(2) . .
H1A C1 H1B 108(3) . .
S1 C1 H1C 110(2) . .
H1A C1 H1C 109(3) . .
H1B C1 H1C 107(3) . .
C7 C2 C3 119.5(3) . .
C7 C2 S1 124.8(2) . .
C3 C2 S1 115.6(2) . .
C4 C3 C2 120.0(3) . .
C4 C3 H3 118(2) . .
C2 C3 H3 122(2) . .
C3 C4 C5 121.0(3) . .
C3 C4 N1 120.8(3) . .
C5 C4 N1 118.1(3) . .
C6 C5 C4 118.5(3) . .
C6 C5 H5 119(2) . .
C4 C5 H5 123(2) . .
C7 C6 C5 121.4(3) . .
C7 C6 H6 117(2) . .
C5 C6 H6 122(2) . .
C6 C7 C2 119.6(3) . .
C6 C7 H7 118(2) . .
C2 C7 H7 122(2) . .
O1 C8 N1 123.1(3) . .
O1 C8 N2 123.7(3) . .
N1 C8 N2 113.2(3) . .
C10 C9 N3 125.9(2) . .
C10 C9 N2 112.9(2) . .
N3 C9 N2 121.2(2) . .
C10 C11 C12 122.0(3) . .
C10 C11 H11 117(2) . .
C12 C11 H11 121(2) . .
C13 C12 C11 116.6(3) . .
C13 C12 H12 121(2) . .
C11 C12 H12 123(2) . .
N3 C13 C12 123.1(3) . .
N3 C13 H13 115(2) . .
C12 C13 H13 122(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9592(19) .
Cu1 O1 1.9592(19) 3_666
Cu1 C10A 2.030(2) 3_666
Cu1 N3 2.030(2) 3_666
Cu1 N3 2.030(2) .
Cu1 O2 2.404(2) .
Cu1 O2 2.404(2) 3_666
S1 C2 1.762(3) .
S1 C1 1.791(3) .
O1 C8 1.244(3) .
O2 N4 1.287(3) .
O3 N4 1.230(3) .
O4 N4 1.246(3) .
N1 C8 1.341(4) .
N1 C4 1.427(4) .
N1 H1N 0.86(4) .
N2 C8 1.373(3) .
N2 C9 1.378(3) .
N2 H2N 0.86(4) .
N3 C9 1.340(4) .
N3 C13 1.357(4) .
C10 C11 1.330(4) .
C10 C9 1.333(4) .
C10 H10 0.9500 .
C1 H1A 0.98(4) .
C1 H1B 1.04(4) .
C1 H1C 1.00(4) .
C2 C7 1.394(4) .
C2 C3 1.398(4) .
C3 C4 1.383(4) .
C3 H3 0.91(3) .
C4 C5 1.394(4) .
C5 C6 1.388(4) .
C5 H5 0.94(3) .
C6 C7 1.386(4) .
C6 H6 1.01(4) .
C7 H7 0.96(4) .
C11 C12 1.385(4) .
C11 H11 0.86(3) .
C12 C13 1.366(4) .
C12 H12 0.88(3) .
C13 H13 0.92(4) .
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
N1 H1N O4 0.86(4) 1.95(4) 2.810(3) 171(3) 1_554
N2 H2N O2 0.86(4) 1.97(4) 2.817(3) 165(3) 1_554
