#------------------------------------------------------------------------------
#$Date: 2016-03-24 16:18:11 +0100 (jue 24 de mar de 2016) $
#$Revision: 179684 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/06/7000645.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_7000645
loop_
_publ_author_name
'Takamizawa, Satoshi'
'Nakata, Ei-ichi'
'Miyake, Ryosuke'
_publ_section_title
;
 Structural susceptibility of gas inclusion crystal to external gas
 pressure and temperature: force guide role of channel
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1752
_journal_page_last               1760
_journal_paper_doi               10.1039/b813178c
_journal_year                    2009
_chemical_formula_sum            'C34 H32 Cu2 N2 O8'
_chemical_formula_weight         723.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 99.255(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.509(2)
_cell_length_b                   9.6992(11)
_cell_length_c                   19.275(2)
_cell_measurement_temperature    210
_cell_volume                     3415.3(6)
_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      210
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0924
_diffrn_reflns_av_sigmaI/netI    0.1110
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12407
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  0.8599
_exptl_absorpt_correction_T_min  0.5101
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4214
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0496
_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)+(0.0293P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                2070
_reflns_number_total             4214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813178c.txt
_cod_data_source_block           311201
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3415.4(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7000645
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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
C1 C 0.0651(2) 0.7784(4) 0.37591(19) 0.0349(9) Uani 1 1 d . . .
C2 C 0.1056(2) 0.7823(4) 0.44942(19) 0.0387(9) Uani 1 1 d . . .
C3 C 0.1422(3) 0.6672(4) 0.4789(2) 0.0544(13) Uani 1 1 d . . .
H3 H 0.1415 0.5854 0.4526 0.065 Uiso 1 1 calc R . .
C4 C 0.1797(3) 0.6719(5) 0.5466(3) 0.0722(15) Uani 1 1 d . . .
H4 H 0.2048 0.5933 0.5662 0.087 Uiso 1 1 calc R . .
C5 C 0.1806(3) 0.7891(6) 0.5853(2) 0.0752(15) Uani 1 1 d . . .
H5 H 0.2057 0.7914 0.6317 0.090 Uiso 1 1 calc R . .
C6 C 0.1450(3) 0.9037(5) 0.5564(3) 0.0766(17) Uani 1 1 d . . .
H6 H 0.1459 0.9851 0.5829 0.092 Uiso 1 1 calc R . .
C7 C 0.1080(3) 0.9007(4) 0.4892(2) 0.0571(13) Uani 1 1 d . . .
H7 H 0.0838 0.9804 0.4698 0.068 Uiso 1 1 calc R . .
C8 C 0.1237(2) 0.7692(4) 0.21121(17) 0.0324(8) Uani 1 1 d . . .
C9 C 0.1990(2) 0.7677(4) 0.19144(18) 0.0344(9) Uani 1 1 d . . .
C10 C 0.2285(2) 0.6471(4) 0.1700(2) 0.0492(12) Uani 1 1 d . . .
H10 H 0.2020 0.5643 0.1696 0.059 Uiso 1 1 calc R . .
C11 C 0.2960(3) 0.6468(5) 0.1492(3) 0.0650(14) Uani 1 1 d . . .
H11 H 0.3157 0.5648 0.1341 0.078 Uiso 1 1 calc R . .
C12 C 0.3346(2) 0.7682(5) 0.1508(2) 0.0622(13) Uani 1 1 d . . .
H12 H 0.3807 0.7690 0.1363 0.075 Uiso 1 1 calc R . .
C13 C 0.3067(3) 0.8876(5) 0.1731(2) 0.0580(13) Uani 1 1 d . . .
H13 H 0.3339 0.9697 0.1743 0.070 Uiso 1 1 calc R . .
C14 C 0.2394(2) 0.8880(4) 0.1939(2) 0.0461(12) Uani 1 1 d . . .
H14 H 0.2207 0.9701 0.2098 0.055 Uiso 1 1 calc R . .
C15 C 0.03111(19) 0.3442(3) 0.20410(18) 0.0315(9) Uani 1 1 d . . .
H15 H 0.0538 0.3918 0.1710 0.038 Uiso 1 1 calc R . .
C16 C 0.0311(2) 1.2018(3) 0.20351(18) 0.0328(9) Uani 1 1 d . . .
H16 H 0.0533 1.1544 0.1700 0.039 Uiso 1 1 calc R . .
Cu1 Cu 0.0000 0.64066(5) 0.2500 0.0306(2) Uani 1 2 d S . .
Cu2 Cu 0.0000 0.90706(5) 0.2500 0.0324(2) Uani 1 2 d S . .
N1 N 0.0000 0.4160(4) 0.2500 0.0268(11) Uani 1 2 d S . .
N2 N 0.0000 1.1312(4) 0.2500 0.0283(11) Uani 1 2 d S . .
O1 O 0.05599(14) 0.6631(2) 0.34537(13) 0.0389(7) Uani 1 1 d . . .
O2 O 0.04203(15) 0.8923(2) 0.34899(13) 0.0422(7) Uani 1 1 d . . .
O3 O 0.09162(14) 0.6552(2) 0.21288(13) 0.0385(7) Uani 1 1 d . . .
O4 O 0.09833(14) 0.8844(2) 0.22554(14) 0.0394(7) Uani 1 1 d . . .
C1S C 0.0723(3) 0.6909(6) 0.0139(3) 0.120(2) Uani 1 1 d D . .
H1S H 0.064(3) 0.629(4) 0.0506(17) 0.179 Uiso 1 1 d D . .
H3S H 0.1239(6) 0.700(5) 0.014(3) 0.179 Uiso 1 1 d D . .
H2S H 0.049(3) 0.655(4) -0.0306(12) 0.179 Uiso 1 1 d D . .
H4S H 0.052(3) 0.779(2) 0.022(2) 0.179 Uiso 1 1 d 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'
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
_geom_angle_publ_flag
O1 C1 O2 124.8(3) . . ?
O1 C1 C2 118.3(3) . . ?
O2 C1 C2 116.9(3) . . ?
C7 C2 C3 118.4(4) . . ?
C7 C2 C1 121.0(4) . . ?
C3 C2 C1 120.6(4) . . ?
C4 C3 C2 120.2(4) . . ?
C5 C4 C3 120.5(4) . . ?
C4 C5 C6 119.6(5) . . ?
C5 C6 C7 120.4(5) . . ?
C6 C7 C2 120.8(4) . . ?
O3 C8 O4 125.4(3) . . ?
O3 C8 C9 117.3(3) . . ?
O4 C8 C9 117.3(3) . . ?
C10 C9 C14 119.1(4) . . ?
C10 C9 C8 120.7(3) . . ?
C14 C9 C8 120.1(3) . . ?
C11 C10 C9 120.7(4) . . ?
C10 C11 C12 119.1(4) . . ?
C13 C12 C11 120.9(4) . . ?
C12 C13 C14 120.1(4) . . ?
C13 C14 C9 120.1(4) . . ?
N1 C15 C16 122.1(3) . 1_545 ?
N2 C16 C15 120.6(3) . 1_565 ?
O3 Cu1 O3 171.71(13) 2 . ?
O3 Cu1 O1 90.44(11) 2 . ?
O3 Cu1 O1 88.65(11) . . ?
O3 Cu1 O1 88.65(11) 2 2 ?
O3 Cu1 O1 90.44(11) . 2 ?
O1 Cu1 O1 167.35(13) . 2 ?
O3 Cu1 N1 94.14(6) 2 . ?
O3 Cu1 N1 94.14(6) . . ?
O1 Cu1 N1 96.33(7) . . ?
O1 Cu1 N1 96.33(7) 2 . ?
O3 Cu1 Cu2 85.86(6) 2 . ?
O3 Cu1 Cu2 85.86(6) . . ?
O1 Cu1 Cu2 83.67(7) . . ?
O1 Cu1 Cu2 83.67(7) 2 . ?
N1 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 171.56(13) . 2 ?
O2 Cu2 O4 89.28(11) . . ?
O2 Cu2 O4 89.78(11) 2 . ?
O2 Cu2 O4 89.78(11) . 2 ?
O2 Cu2 O4 89.28(11) 2 2 ?
O4 Cu2 O4 167.15(13) . 2 ?
O2 Cu2 N2 94.22(7) . . ?
O2 Cu2 N2 94.22(7) 2 . ?
O4 Cu2 N2 96.43(6) . . ?
O4 Cu2 N2 96.43(6) 2 . ?
O2 Cu2 Cu1 85.78(7) . . ?
O2 Cu2 Cu1 85.78(7) 2 . ?
O4 Cu2 Cu1 83.57(6) . . ?
O4 Cu2 Cu1 83.57(6) 2 . ?
N2 Cu2 Cu1 180.000(1) . . ?
C15 N1 C15 116.7(4) 2 . ?
C15 N1 Cu1 121.6(2) 2 . ?
C15 N1 Cu1 121.6(2) . . ?
C16 N2 C16 118.0(4) 2 . ?
C16 N2 Cu2 121.0(2) 2 . ?
C16 N2 Cu2 121.0(2) . . ?
C1 O1 Cu1 122.9(2) . . ?
C1 O2 Cu2 121.5(2) . . ?
C8 O3 Cu1 121.0(2) . . ?
C8 O4 Cu2 123.0(2) . . ?
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
C1 O1 1.263(4) . ?
C1 O2 1.265(4) . ?
C1 C2 1.493(5) . ?
C2 C7 1.377(5) . ?
C2 C3 1.379(5) . ?
C3 C4 1.377(6) . ?
C4 C5 1.359(6) . ?
C5 C6 1.365(6) . ?
C6 C7 1.365(6) . ?
C8 O3 1.259(4) . ?
C8 O4 1.260(4) . ?
C8 C9 1.503(5) . ?
C9 C10 1.382(5) . ?
C9 C14 1.382(5) . ?
C10 C11 1.373(5) . ?
C11 C12 1.374(6) . ?
C12 C13 1.365(5) . ?
C13 C14 1.368(5) . ?
C15 N1 1.328(3) . ?
C15 C16 1.381(4) 1_545 ?
C16 N2 1.331(3) . ?
C16 C15 1.381(4) 1_565 ?
Cu1 O3 1.949(2) 2 ?
Cu1 O3 1.949(2) . ?
Cu1 O1 1.972(2) . ?
Cu1 O1 1.972(2) 2 ?
Cu1 N1 2.179(3) . ?
Cu1 Cu2 2.5839(7) . ?
Cu2 O2 1.947(3) . ?
Cu2 O2 1.947(3) 2 ?
Cu2 O4 1.965(2) . ?
Cu2 O4 1.965(2) 2 ?
Cu2 N2 2.174(4) . ?
N1 C15 1.328(3) 2 ?
N2 C16 1.331(3) 2 ?
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
O1 C1 C2 C7 -170.2(4) . . . . ?
O2 C1 C2 C7 9.3(5) . . . . ?
O1 C1 C2 C3 10.4(5) . . . . ?
O2 C1 C2 C3 -170.0(3) . . . . ?
C7 C2 C3 C4 0.3(7) . . . . ?
C1 C2 C3 C4 179.7(4) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C3 C4 C5 C6 -0.9(8) . . . . ?
C4 C5 C6 C7 0.5(8) . . . . ?
C5 C6 C7 C2 0.3(8) . . . . ?
C3 C2 C7 C6 -0.7(7) . . . . ?
C1 C2 C7 C6 179.9(4) . . . . ?
O3 C8 C9 C10 5.6(5) . . . . ?
O4 C8 C9 C10 -175.2(3) . . . . ?
O3 C8 C9 C14 -175.0(3) . . . . ?
O4 C8 C9 C14 4.2(5) . . . . ?
C14 C9 C10 C11 -2.0(6) . . . . ?
C8 C9 C10 C11 177.4(4) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
C10 C11 C12 C13 0.5(7) . . . . ?
C11 C12 C13 C14 -0.5(7) . . . . ?
C12 C13 C14 C9 -0.8(7) . . . . ?
C10 C9 C14 C13 2.0(6) . . . . ?
C8 C9 C14 C13 -177.4(4) . . . . ?
O3 Cu1 Cu2 O2 82.74(11) 2 . . . ?
O3 Cu1 Cu2 O2 -97.26(11) . . . . ?
O1 Cu1 Cu2 O2 -8.16(12) . . . . ?
O1 Cu1 Cu2 O2 171.84(12) 2 . . . ?
N1 Cu1 Cu2 O2 -76(39) . . . . ?
O3 Cu1 Cu2 O2 -97.26(11) 2 . . 2 ?
O3 Cu1 Cu2 O2 82.74(11) . . . 2 ?
O1 Cu1 Cu2 O2 171.84(12) . . . 2 ?
O1 Cu1 Cu2 O2 -8.16(12) 2 . . 2 ?
N1 Cu1 Cu2 O2 104(37) . . . 2 ?
O3 Cu1 Cu2 O4 172.49(12) 2 . . . ?
O3 Cu1 Cu2 O4 -7.51(12) . . . . ?
O1 Cu1 Cu2 O4 81.58(11) . . . . ?
O1 Cu1 Cu2 O4 -98.42(11) 2 . . . ?
N1 Cu1 Cu2 O4 14(37) . . . . ?
O3 Cu1 Cu2 O4 -7.51(12) 2 . . 2 ?
O3 Cu1 Cu2 O4 172.49(12) . . . 2 ?
O1 Cu1 Cu2 O4 -98.42(11) . . . 2 ?
O1 Cu1 Cu2 O4 81.58(11) 2 . . 2 ?
N1 Cu1 Cu2 O4 -166(39) . . . 2 ?
O3 Cu1 Cu2 N2 -21(100) 2 . . . ?
O3 Cu1 Cu2 N2 159(100) . . . . ?
O1 Cu1 Cu2 N2 -112(100) . . . . ?
O1 Cu1 Cu2 N2 68(100) 2 . . . ?
N1 Cu1 Cu2 N2 0(38) . . . . ?
C16 C15 N1 C15 0.3(3) 1_545 . . 2 ?
C16 C15 N1 Cu1 -179.7(3) 1_545 . . . ?
O3 Cu1 N1 C15 -29.26(19) 2 . . 2 ?
O3 Cu1 N1 C15 150.74(19) . . . 2 ?
O1 Cu1 N1 C15 61.6(2) . . . 2 ?
O1 Cu1 N1 C15 -118.4(2) 2 . . 2 ?
Cu2 Cu1 N1 C15 129(39) . . . 2 ?
O3 Cu1 N1 C15 150.74(19) 2 . . . ?
O3 Cu1 N1 C15 -29.26(19) . . . . ?
O1 Cu1 N1 C15 -118.4(2) . . . . ?
O1 Cu1 N1 C15 61.6(2) 2 . . . ?
Cu2 Cu1 N1 C15 -51(38) . . . . ?
C15 C16 N2 C16 0.3(3) 1_565 . . 2 ?
C15 C16 N2 Cu2 -179.7(3) 1_565 . . . ?
O2 Cu2 N2 C16 -53.2(2) . . . 2 ?
O2 Cu2 N2 C16 126.8(2) 2 . . 2 ?
O4 Cu2 N2 C16 -142.95(19) . . . 2 ?
O4 Cu2 N2 C16 37.05(19) 2 . . 2 ?
Cu1 Cu2 N2 C16 51(100) . . . 2 ?
O2 Cu2 N2 C16 126.8(2) . . . . ?
O2 Cu2 N2 C16 -53.2(2) 2 . . . ?
O4 Cu2 N2 C16 37.05(19) . . . . ?
O4 Cu2 N2 C16 -142.95(19) 2 . . . ?
Cu1 Cu2 N2 C16 -129(100) . . . . ?
O2 C1 O1 Cu1 -2.3(5) . . . . ?
C2 C1 O1 Cu1 177.2(2) . . . . ?
O3 Cu1 O1 C1 -77.6(3) 2 . . . ?
O3 Cu1 O1 C1 94.1(3) . . . . ?
O1 Cu1 O1 C1 8.2(3) 2 . . . ?
N1 Cu1 O1 C1 -171.8(3) . . . . ?
Cu2 Cu1 O1 C1 8.2(3) . . . . ?
O1 C1 O2 Cu2 -8.8(5) . . . . ?
C2 C1 O2 Cu2 171.7(2) . . . . ?
O2 Cu2 O2 C1 11.2(3) 2 . . . ?
O4 Cu2 O2 C1 -72.4(3) . . . . ?
O4 Cu2 O2 C1 94.8(3) 2 . . . ?
N2 Cu2 O2 C1 -168.8(3) . . . . ?
Cu1 Cu2 O2 C1 11.2(3) . . . . ?
O4 C8 O3 Cu1 -7.6(5) . . . . ?
C9 C8 O3 Cu1 171.5(2) . . . . ?
O3 Cu1 O3 C8 10.1(3) 2 . . . ?
O1 Cu1 O3 C8 -73.7(3) . . . . ?
O1 Cu1 O3 C8 93.7(3) 2 . . . ?
N1 Cu1 O3 C8 -169.9(3) . . . . ?
Cu2 Cu1 O3 C8 10.1(3) . . . . ?
O3 C8 O4 Cu2 -2.5(5) . . . . ?
C9 C8 O4 Cu2 178.3(2) . . . . ?
O2 Cu2 O4 C8 93.6(3) . . . . ?
O2 Cu2 O4 C8 -78.0(3) 2 . . . ?
O4 Cu2 O4 C8 7.7(3) 2 . . . ?
N2 Cu2 O4 C8 -172.3(3) . . . . ?
Cu1 Cu2 O4 C8 7.7(3) . . . . ?
