#------------------------------------------------------------------------------
#$Date: 2016-04-06 09:53:58 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181849 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/48/7224826.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_7224826
loop_
_publ_author_name
'mandal, sukhendu'
'sarkar, debraj'
'Rao, Purnachandra'
'Aiyappa, Harshitha Barike'
'Kurungot, Sreekumar'
'Mandal, sudip'
'Ramanujam, Kothandaraman'
_publ_section_title
;
 Multifunctional Copper Dimer: Structure, Band Gap Energy, Catalysis,
 Magnetism, Oxygen Reduction Reaction and Proton Conductivity
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA05961A
_journal_year                    2016
_chemical_formula_sum            'C17 H15 Cu N3 O10 S2'
_chemical_formula_weight         548.98
_chemical_name_common            coppercompound
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-10-29 deposited with the CCDC.
2016-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                92.071(2)
_cell_angle_beta                 94.009(2)
_cell_angle_gamma                112.747(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1350(4)
_cell_length_b                   11.0789(5)
_cell_length_c                   11.9804(5)
_cell_measurement_temperature    298(2)
_cell_volume                     1112.81(9)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19927
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.378
_diffrn_reflns_theta_min         2.428
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       platelike
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0702P)²+0.8606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4869
_reflns_number_total             5544
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra05961a2.cif
_cod_data_source_block           compound1
_cod_database_code               7224826
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.908
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.31919(4) 0.29834(3) 0.36197(2) 0.03120(10) Uani 1 1 d . .
S1 S 0.39886(8) 0.86394(6) 0.16852(5) 0.03411(14) Uani 1 1 d . .
O400 O 0.6694(6) 0.5538(5) 0.0117(4) 0.147(2) Uani 1 1 d G .
S2 S 0.62584(8) 0.95404(5) 0.12817(4) 0.03304(14) Uani 1 1 d . .
O2 O 0.5868(2) 0.36553(18) 0.43720(16) 0.0401(4) Uani 1 1 d . .
H2A H 0.6354 0.4506 0.4391 0.060 Uiso 1 1 d R U
H2B H 0.6376 0.3309 0.3963 0.060 Uiso 1 1 d R U
O5 O 0.1952(3) -0.2705(2) 0.64440(19) 0.0533(5) Uani 1 1 d . .
O200 O 0.1490(3) 0.5127(2) 0.7629(2) 0.0558(5) Uani 1 1 d G .
H20A H 0.1394 0.4477 0.7188 0.084 Uiso 1 1 d G U
H20B H 0.1745 0.4990 0.8294 0.084 Uiso 1 1 d G U
O4 O 0.0189(2) -0.20192(18) 0.71341(16) 0.0429(4) Uani 1 1 d . .
O100 O 0.0592(7) 0.1839(5) 0.8618(4) 0.1431(19) Uani 1 1 d G .
C7 C 0.1270(3) -0.1932(2) 0.65292(19) 0.0305(4) Uani 1 1 d . .
C3 C 0.1813(3) -0.0756(2) 0.58044(17) 0.0263(4) Uani 1 1 d . .
C2 C 0.1548(2) 0.0368(2) 0.60879(17) 0.0247(4) Uani 1 1 d . .
H2 H 0.1061 0.0426 0.6733 0.030 Uiso 1 1 calc R U
C1 C 0.2020(2) 0.13964(19) 0.53954(16) 0.0234(4) Uani 1 1 d . .
N1 N 0.2685(2) 0.13420(18) 0.44387(15) 0.0279(4) Uani 1 1 d . .
N2 N 0.3496(2) 0.47150(19) 0.29977(16) 0.0298(4) Uani 1 1 d . .
C13 C 0.4883(3) 0.5509(2) 0.2660(2) 0.0341(5) Uani 1 1 d . .
H13 H 0.5725 0.5233 0.2697 0.041 Uiso 1 1 calc R U
C14 C 0.5135(3) 0.6720(2) 0.2256(2) 0.0328(5) Uani 1 1 d . .
H14 H 0.6119 0.7242 0.2024 0.039 Uiso 1 1 calc R U
C15 C 0.3891(3) 0.7136(2) 0.22064(17) 0.0275(4) Uani 1 1 d . .
C10 C 0.3735(3) 0.1170(2) 0.00620(17) 0.0257(4) Uani 1 1 d . .
C11 C 0.5047(3) 0.2124(2) 0.06608(19) 0.0336(5) Uani 1 1 d . .
H11 H 0.6035 0.2441 0.0373 0.040 Uiso 1 1 calc R U
C12 C 0.4847(3) 0.2596(2) 0.17049(19) 0.0348(5) Uani 1 1 d . .
H12 H 0.5728 0.3235 0.2111 0.042 Uiso 1 1 calc R U
N3 N 0.3455(2) 0.21794(19) 0.21549(15) 0.0296(4) Uani 1 1 d . .
C5 C 0.2953(3) 0.0268(2) 0.4173(2) 0.0387(6) Uani 1 1 d . .
H5 H 0.3429 0.0229 0.3520 0.046 Uiso 1 1 calc R U
C4 C 0.2545(3) -0.0790(2) 0.4839(2) 0.0369(5) Uani 1 1 d . .
H4 H 0.2762 -0.1518 0.4638 0.044 Uiso 1 1 calc R U
O1 O 0.2464(2) 0.35655(15) 0.49691(13) 0.0327(4) Uani 1 1 d . .
C6 C 0.1853(3) 0.2685(2) 0.56471(17) 0.0262(4) Uani 1 1 d . .
O3 O 0.1195(2) 0.28213(18) 0.64761(15) 0.0416(4) Uani 1 1 d . .
C17 C 0.2296(3) 0.5125(2) 0.2947(2) 0.0366(5) Uani 1 1 d . .
H17 H 0.1323 0.4581 0.3181 0.044 Uiso 1 1 calc R U
C16 C 0.2443(3) 0.6324(2) 0.2560(2) 0.0366(5) Uani 1 1 d . .
H16 H 0.1586 0.6581 0.2538 0.044 Uiso 1 1 calc R U
C8 C 0.2199(3) 0.1239(2) 0.1574(2) 0.0331(5) Uani 1 1 d . .
H8 H 0.1225 0.0934 0.1883 0.040 Uiso 1 1 calc R U
C9 C 0.2293(3) 0.0705(2) 0.05319(19) 0.0315(5) Uani 1 1 d . .
H9 H 0.1403 0.0046 0.0154 0.038 Uiso 1 1 calc R U
O300 O -0.0244(6) 0.2774(4) 1.0609(3) 0.1394(19) Uani 1 1 d G .
O500 O 0.8749(7) 0.4591(6) 0.0219(4) 0.170(2) Uani 1 1 d G .
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'
S S 0.1246 0.1234 '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
O1 Cu1 N1 81.99(7) . .
O1 Cu1 N2 88.39(7) . .
N1 Cu1 N2 170.15(8) . .
O1 Cu1 N3 168.22(8) . .
N1 Cu1 N3 95.13(7) . .
N2 Cu1 N3 93.87(8) . .
O1 Cu1 O2 95.01(7) . .
N1 Cu1 O2 88.25(7) . .
N2 Cu1 O2 94.72(8) . .
N3 Cu1 O2 96.32(7) . .
C15 S1 S2 104.94(8) . .
C10 S2 S1 104.74(8) 2_665 .
O4 C7 O5 126.9(2) . .
O4 C7 C3 116.6(2) . .
O5 C7 C3 116.5(2) . .
C4 C3 C2 118.23(19) . .
C4 C3 C7 121.1(2) . .
C2 C3 C7 120.69(19) . .
C1 C2 C3 118.92(19) . .
N1 C1 C2 122.63(19) . .
N1 C1 C6 113.99(17) . .
C2 C1 C6 123.38(18) . .
C5 N1 C1 118.35(19) . .
C5 N1 Cu1 129.13(15) . .
C1 N1 Cu1 112.50(14) . .
C13 N2 C17 117.8(2) . .
C13 N2 Cu1 122.32(16) . .
C17 N2 Cu1 119.85(16) . .
N2 C13 C14 123.4(2) . .
C15 C14 C13 118.4(2) . .
C14 C15 C16 118.8(2) . .
C14 C15 S1 124.48(17) . .
C16 C15 S1 116.73(17) . .
C11 C10 C9 119.1(2) . .
C11 C10 S2 124.97(17) . 2_665
C9 C10 S2 115.94(17) . 2_665
C10 C11 C12 118.2(2) . .
N3 C12 C11 123.3(2) . .
C12 N3 C8 117.92(19) . .
C12 N3 Cu1 121.77(16) . .
C8 N3 Cu1 120.24(16) . .
N1 C5 C4 122.3(2) . .
C3 C4 C5 119.5(2) . .
C6 O1 Cu1 115.55(13) . .
O3 C6 O1 125.2(2) . .
O3 C6 C1 119.49(19) . .
O1 C6 C1 115.26(18) . .
N2 C17 C16 122.7(2) . .
C17 C16 C15 118.8(2) . .
N3 C8 C9 122.6(2) . .
C8 C9 C10 118.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9693(16) .
Cu1 N1 2.0063(18) .
Cu1 N2 2.0083(19) .
Cu1 N3 2.0106(19) .
Cu1 O2 2.3621(18) .
S1 C15 1.772(2) .
S1 S2 2.0258(9) .
S2 C10 1.768(2) 2_665
O5 C7 1.244(3) .
O4 C7 1.242(3) .
C7 C3 1.529(3) .
C3 C4 1.382(3) .
C3 C2 1.393(3) .
C2 C1 1.382(3) .
C1 N1 1.344(3) .
C1 C6 1.515(3) .
N1 C5 1.336(3) .
N2 C13 1.333(3) .
N2 C17 1.338(3) .
C13 C14 1.382(3) .
C14 C15 1.380(3) .
C15 C16 1.387(3) .
C10 C11 1.383(3) .
C10 C9 1.385(3) .
C10 S2 1.768(2) 2_665
C11 C12 1.389(3) .
C12 N3 1.334(3) .
N3 C8 1.341(3) .
C5 C4 1.386(3) .
O1 C6 1.274(3) .
C6 O3 1.231(3) .
C17 C16 1.383(3) .
C8 C9 1.384(3) .
