#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/28/7212886.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_7212886
loop_
_publ_author_name
'Fainerman-Melnikova, Marina'
'Clegg, Jack K.'
'Pakchung, Amalie A. H.'
'Jensen, Paul'
'Codd, Rachel'
_publ_section_title
;
 Structural diversity of complexes between Cu(ii) or Ni(ii) and endocyclic
 oxygen- or nitrogen-containing ligands: synthesis, X-ray structure
 determinations and circular dichroism spectra
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4217
_journal_paper_doi               10.1039/c0ce00323a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C7 H10 Cu O10'
_chemical_formula_sum            'C7 H10 Cu O10'
_chemical_formula_weight         317.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.104(6)
_cell_angle_beta                 94.908(6)
_cell_angle_gamma                97.222(6)
_cell_formula_units_Z            2
_cell_length_a                   4.9663(17)
_cell_length_b                   9.909(3)
_cell_length_c                   10.491(4)
_cell_measurement_reflns_used    3266
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.244
_cell_measurement_theta_min      2.722
_cell_volume                     508.5(3)
_computing_cell_refinement       'SAINT and CELL_NOW (Bruker, 1995)'
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 1995)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'BRUKER SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2350
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.199
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2350
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0257
_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)+(0.0408P)²+0.2603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                2122
_reflns_number_total             2350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00323a.txt
_cod_data_source_block           rc8jc7s
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7212886
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.7947(5) 0.2323(2) 0.0692(2) 0.0139(4) Uani 1 1 d .
C2 C 0.6224(4) 0.1439(2) 0.1523(2) 0.0115(4) Uani 1 1 d .
C3 C 0.3011(4) 0.1428(2) 0.3020(2) 0.0123(4) Uani 1 1 d .
C4 C 0.2964(5) 0.0081(2) 0.3126(2) 0.0153(4) Uani 1 1 d .
H4 H 0.1843 -0.0360 0.3704 0.018 Uiso 1 1 calc R
C5 C 0.4609(5) -0.0695(2) 0.2366(2) 0.0162(4) Uani 1 1 d .
C6 C 0.6297(5) 0.0087(2) 0.1556(2) 0.0137(4) Uani 1 1 d .
H6 H 0.7467 -0.0354 0.1042 0.016 Uiso 1 1 calc R
C7 C 0.1243(4) 0.2333(2) 0.3704(2) 0.0121(4) Uani 1 1 d .
O1 O 0.7481(3) 0.35584(16) 0.06634(16) 0.0133(3) Uani 1 1 d .
O2 O 0.9659(4) 0.17730(18) 0.0146(2) 0.0282(4) Uani 1 1 d .
O3 O 0.4618(3) 0.21311(15) 0.22421(15) 0.0119(3) Uani 1 1 d .
O4 O 0.4548(4) -0.19670(18) 0.23729(18) 0.0272(4) Uani 1 1 d .
O5 O 0.1444(3) 0.35607(16) 0.34230(15) 0.0150(3) Uani 1 1 d .
O6 O -0.0282(4) 0.17915(17) 0.44521(17) 0.0191(4) Uani 1 1 d .
O7 O 0.7024(3) 0.52771(16) -0.12854(15) 0.0134(3) Uani 1 1 d D
H2O H 0.569(4) 0.564(3) -0.106(3) 0.020 Uiso 1 1 d D
H1O H 0.748(6) 0.562(3) -0.1957(16) 0.020 Uiso 1 1 d D
O8 O 0.8631(4) 0.64890(18) 0.17340(18) 0.0234(4) Uani 1 1 d D
H4O H 1.006(4) 0.704(3) 0.174(3) 0.035 Uiso 1 1 d D
H3O H 0.728(4) 0.691(3) 0.164(4) 0.035 Uiso 1 1 d D
O9 O 0.7625(3) 0.51022(18) 0.37682(16) 0.0182(3) Uani 1 1 d D
H6O H 0.789(6) 0.561(3) 0.317(2) 0.027 Uiso 1 1 d D
H5O H 0.888(4) 0.461(3) 0.373(3) 0.027 Uiso 1 1 d D
O10 O 0.3745(3) 0.67010(17) 0.44920(16) 0.0170(3) Uani 1 1 d D
H8O H 0.412(6) 0.706(3) 0.3815(17) 0.026 Uiso 1 1 d D
H7O H 0.258(5) 0.712(3) 0.483(3) 0.026 Uiso 1 1 d D
Cu1 Cu 1.0000 0.5000 0.0000 0.01047(10) Uani 1 2 d S
Cu2 Cu 0.5000 0.5000 0.5000 0.01093(10) Uani 1 2 d S
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'
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'
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 C1 O1 127.6(2) . .
O2 C1 C2 116.2(2) . .
O1 C1 C2 116.26(19) . .
C6 C2 O3 122.71(19) . .
C6 C2 C1 123.11(19) . .
O3 C2 C1 114.18(17) . .
C4 C3 O3 123.1(2) . .
C4 C3 C7 124.96(19) . .
O3 C3 C7 111.87(18) . .
C3 C4 C5 120.1(2) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
O4 C5 C6 121.7(2) . .
O4 C5 C4 123.1(2) . .
C6 C5 C4 115.14(19) . .
C2 C6 C5 120.4(2) . .
C2 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
O6 C7 O5 126.9(2) . .
O6 C7 C3 117.03(19) . .
O5 C7 C3 116.02(18) . .
C1 O1 Cu1 123.13(14) . .
C3 O3 C2 118.46(16) . .
C7 O5 Cu2 109.13(13) . .
Cu1 O7 H2O 120(2) . .
Cu1 O7 H1O 117(2) . .
H2O O7 H1O 107(3) . .
Cu1 O8 H4O 92(2) . .
Cu1 O8 H3O 123(3) . .
H4O O8 H3O 109(3) . .
Cu2 O9 H6O 133(2) . .
Cu2 O9 H5O 125(2) . .
H6O O9 H5O 102(3) . .
Cu2 O10 H8O 124(2) . .
Cu2 O10 H7O 127(2) . .
H8O O10 H7O 109(3) . .
O7 Cu1 O7 180.00(9) 2_765 .
O7 Cu1 O1 88.71(7) 2_765 2_765
O7 Cu1 O1 91.29(7) . 2_765
O7 Cu1 O1 91.29(7) 2_765 .
O7 Cu1 O1 88.71(7) . .
O1 Cu1 O1 180.0 2_765 .
O7 Cu1 O8 84.23(7) 2_765 .
O7 Cu1 O8 95.77(7) . .
O1 Cu1 O8 95.50(6) 2_765 .
O1 Cu1 O8 84.50(6) . .
O9 Cu2 O9 180.000(1) . 2_666
O9 Cu2 O10 91.09(7) . .
O9 Cu2 O10 88.91(7) 2_666 .
O9 Cu2 O10 88.91(7) . 2_666
O9 Cu2 O10 91.09(7) 2_666 2_666
O10 Cu2 O10 180.00(9) . 2_666
O9 Cu2 O5 92.17(7) . .
O9 Cu2 O5 87.83(7) 2_666 .
O10 Cu2 O5 92.10(7) . .
O10 Cu2 O5 87.90(7) 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.227(3) .
C1 O1 1.276(3) .
C1 C2 1.520(3) .
C2 C6 1.348(3) .
C2 O3 1.357(3) .
C3 C4 1.344(3) .
C3 O3 1.357(3) .
C3 C7 1.519(3) .
C4 C5 1.441(3) .
C4 H4 0.9500 .
C5 O4 1.258(3) .
C5 C6 1.441(3) .
C6 H6 0.9500 .
C7 O6 1.240(3) .
C7 O5 1.266(3) .
O1 Cu1 1.9827(16) .
O5 Cu2 2.5336(18) .
O7 Cu1 1.9730(16) .
O7 H2O 0.84(2) .
O7 H1O 0.84(2) .
O8 Cu1 2.4552(19) .
O8 H4O 0.84(2) .
O8 H3O 0.84(2) .
O9 Cu2 1.9113(16) .
O9 H6O 0.84(2) .
O9 H5O 0.84(2) .
O10 Cu2 1.9620(17) .
O10 H8O 0.84(2) .
O10 H7O 0.84(2) .
Cu1 O7 1.9730(16) 2_765
Cu1 O1 1.9827(16) 2_765
Cu2 O9 1.9113(16) 2_666
Cu2 O10 1.9620(17) 2_666
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
O7 H2O O1 0.84(2) 1.91(2) 2.748(2) 176(3) 2_665
O7 H1O O3 0.84(2) 2.60(3) 3.004(2) 111(2) 2_665
O7 H1O O5 0.84(2) 1.88(2) 2.716(2) 178(3) 2_665
O7 H1O O3 0.84(2) 2.60(3) 3.004(2) 111(2) 2_665
O8 H4O O2 0.84(2) 2.38(3) 2.825(3) 114(3) 2_765
O8 H3O O4 0.84(2) 2.021(18) 2.787(3) 151(3) 1_565
O9 H6O O8 0.84(2) 1.84(2) 2.669(2) 172(3) .
O9 H5O O5 0.84(2) 1.78(2) 2.613(2) 172(3) 1_655
O10 H8O O4 0.84(2) 1.86(2) 2.699(2) 171(3) 1_565
O10 H7O O6 0.84(2) 1.84(3) 2.674(2) 174(3) 2_566
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_4
O2 C1 C2 C6 -7.8(3) .
O1 C1 C2 C6 173.5(2) .
O2 C1 C2 O3 171.6(2) .
O1 C1 C2 O3 -7.0(3) .
O3 C3 C4 C5 -1.9(4) .
C7 C3 C4 C5 176.0(2) .
C3 C4 C5 O4 -176.2(2) .
C3 C4 C5 C6 2.0(3) .
O3 C2 C6 C5 0.7(3) .
C1 C2 C6 C5 -180.0(2) .
O4 C5 C6 C2 176.9(2) .
C4 C5 C6 C2 -1.4(3) .
C4 C3 C7 O6 2.8(3) .
O3 C3 C7 O6 -179.17(19) .
C4 C3 C7 O5 -175.6(2) .
O3 C3 C7 O5 2.5(3) .
O2 C1 O1 Cu1 -13.5(4) .
C2 C1 O1 Cu1 165.03(14) .
C4 C3 O3 C2 1.0(3) .
C7 C3 O3 C2 -177.11(17) .
C6 C2 O3 C3 -0.4(3) .
C1 C2 O3 C3 -179.77(18) .
O6 C7 O5 Cu2 89.0(2) .
C3 C7 O5 Cu2 -92.78(18) .
C1 O1 Cu1 O7 -59.40(18) 2_765
C1 O1 Cu1 O7 120.60(18) .
C1 O1 Cu1 O8 -143.47(18) .
C7 O5 Cu2 O9 104.26(14) .
C7 O5 Cu2 O9 -75.74(14) 2_666
C7 O5 Cu2 O10 -164.57(14) .
C7 O5 Cu2 O10 15.43(14) 2_666
