#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:18:11 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179684 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/06/7000642.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_7000642
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                 99.346(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.600(3)
_cell_length_b                   9.7110(16)
_cell_length_c                   19.362(3)
_cell_measurement_temperature    298
_cell_volume                     3450.8(10)
_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      298
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.2463
_diffrn_reflns_av_sigmaI/netI    0.2457
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9614
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.8612
_exptl_absorpt_correction_T_min  0.5132
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.393
_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         0.533
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3055
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.1862
_refine_ls_R_factor_gt           0.0652
_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)+(0.0375P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                1354
_reflns_number_total             3055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813178c.txt
_cod_data_source_block           311241
_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_sg_symbol_H-M      C2/c
_cod_database_code               7000642
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 0.1238(3) 0.7303(6) 0.2117(3) 0.0392(15) Uani 1 1 d . . .
C2 C 0.1974(3) 0.7315(6) 0.1912(3) 0.0430(16) Uani 1 1 d . . .
C3 C 0.2270(4) 0.8516(7) 0.1701(4) 0.065(2) Uani 1 1 d . . .
H3 H 0.2010 0.9336 0.1695 0.078 Uiso 1 1 calc R . .
C4 C 0.2940(5) 0.8514(9) 0.1501(5) 0.086(3) Uani 1 1 d . . .
H4 H 0.3136 0.9329 0.1361 0.103 Uiso 1 1 calc R . .
C5 C 0.3323(4) 0.7317(11) 0.1504(4) 0.082(2) Uani 1 1 d . . .
H5 H 0.3769 0.7313 0.1347 0.099 Uiso 1 1 calc R . .
C6 C 0.3058(5) 0.6133(9) 0.1736(5) 0.076(3) Uani 1 1 d . . .
H6 H 0.3332 0.5329 0.1757 0.091 Uiso 1 1 calc R . .
C7 C 0.2377(5) 0.6123(7) 0.1941(4) 0.059(2) Uani 1 1 d . . .
H7 H 0.2194 0.5311 0.2099 0.071 Uiso 1 1 calc R . .
C8 C 0.0649(3) 0.7225(7) 0.3769(4) 0.0499(18) Uani 1 1 d . . .
C9 C 0.1051(4) 0.7180(7) 0.4482(3) 0.0490(17) Uani 1 1 d . . .
C10 C 0.1407(5) 0.8336(7) 0.4785(5) 0.070(3) Uani 1 1 d . . .
H10 H 0.1398 0.9151 0.4532 0.084 Uiso 1 1 calc R . .
C11 C 0.1773(6) 0.8279(9) 0.5456(6) 0.095(3) Uani 1 1 d . . .
H11 H 0.2014 0.9059 0.5653 0.114 Uiso 1 1 calc R . .
C12 C 0.1793(5) 0.7111(12) 0.5842(4) 0.100(3) Uani 1 1 d . . .
H12 H 0.2047 0.7084 0.6296 0.121 Uiso 1 1 calc R . .
C13 C 0.1432(6) 0.5974(10) 0.5550(6) 0.110(4) Uani 1 1 d . . .
H13 H 0.1431 0.5174 0.5814 0.132 Uiso 1 1 calc R . .
C14 C 0.1079(5) 0.5999(7) 0.4887(5) 0.078(3) Uani 1 1 d . . .
H14 H 0.0849 0.5205 0.4695 0.093 Uiso 1 1 calc R . .
C15 C 0.0303(3) 1.1557(6) 0.2037(3) 0.0400(17) Uani 1 1 d . . .
H15 H 0.0522 1.1092 0.1707 0.048 Uiso 1 1 calc R . .
C16 C 0.0297(3) 0.2978(5) 0.2035(3) 0.0459(19) Uani 1 1 d . . .
H16 H 0.0508 0.3445 0.1699 0.055 Uiso 1 1 calc R . .
Cu1 Cu 0.0000 0.85939(9) 0.2500 0.0407(5) Uani 1 2 d S . .
Cu2 Cu 0.0000 0.59284(9) 0.2500 0.0425(5) Uani 1 2 d S . .
N1 N 0.0000 1.0837(6) 0.2500 0.035(3) Uani 1 2 d S . .
N2 N 0.0000 0.3700(6) 0.2500 0.039(3) Uani 1 2 d S . .
O1 O 0.0916(2) 0.8443(4) 0.2137(2) 0.0501(15) Uani 1 1 d . . .
O2 O 0.0972(3) 0.6157(4) 0.2251(3) 0.0548(15) Uani 1 1 d . . .
O3 O 0.0550(3) 0.8366(4) 0.3452(2) 0.0495(15) Uani 1 1 d . . .
O4 O 0.0426(3) 0.6083(4) 0.3477(2) 0.0548(15) Uani 1 1 d . . .
C1S C 0.0733(6) 0.8059(10) 0.0126(5) 0.186(5) Uani 1 1 d D . .
H1S H 0.066(5) 0.877(7) 0.045(4) 0.279 Uiso 1 1 d D . .
H2S H 0.1246(12) 0.791(10) 0.014(5) 0.279 Uiso 1 1 d D . .
H3S H 0.051(5) 0.722(6) 0.025(5) 0.279 Uiso 1 1 d D . .
H4S H 0.052(5) 0.834(9) -0.034(2) 0.279 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 124.3(5) . . ?
O1 C1 C2 117.6(5) . . ?
O2 C1 C2 118.1(6) . . ?
C7 C2 C3 118.9(6) . . ?
C7 C2 C1 120.2(7) . . ?
C3 C2 C1 120.9(6) . . ?
C4 C3 C2 120.6(7) . . ?
C5 C4 C3 120.0(8) . . ?
C6 C5 C4 120.6(7) . . ?
C5 C6 C7 119.9(7) . . ?
C2 C7 C6 120.0(7) . . ?
O3 C8 O4 122.2(6) . . ?
O3 C8 C9 119.8(6) . . ?
O4 C8 C9 118.0(6) . . ?
C14 C9 C10 117.4(7) . . ?
C14 C9 C8 121.7(8) . . ?
C10 C9 C8 120.9(7) . . ?
C11 C10 C9 120.0(7) . . ?
C12 C11 C10 121.5(8) . . ?
C11 C12 C13 118.8(9) . . ?
C14 C13 C12 120.7(9) . . ?
C13 C14 C9 121.5(8) . . ?
N1 C15 C16 121.5(7) . 1_565 ?
N2 C16 C15 122.0(7) . 1_545 ?
O1 Cu1 O1 171.4(2) 2 . ?
O1 Cu1 O3 90.33(19) 2 . ?
O1 Cu1 O3 88.70(19) . . ?
O1 Cu1 O3 88.70(19) 2 2 ?
O1 Cu1 O3 90.33(19) . 2 ?
O3 Cu1 O3 167.1(2) . 2 ?
O1 Cu1 N1 94.31(11) 2 . ?
O1 Cu1 N1 94.31(11) . . ?
O3 Cu1 N1 96.46(11) . . ?
O3 Cu1 N1 96.46(11) 2 . ?
O1 Cu1 Cu2 85.69(11) 2 . ?
O1 Cu1 Cu2 85.69(11) . . ?
O3 Cu1 Cu2 83.54(11) . . ?
O3 Cu1 Cu2 83.54(11) 2 . ?
N1 Cu1 Cu2 180.000(1) . . ?
O4 Cu2 O4 171.1(2) . 2 ?
O4 Cu2 O2 89.9(2) . 2 ?
O4 Cu2 O2 89.1(2) 2 2 ?
O4 Cu2 O2 89.1(2) . . ?
O4 Cu2 O2 89.9(2) 2 . ?
O2 Cu2 O2 167.0(2) 2 . ?
O4 Cu2 N2 94.44(11) . . ?
O4 Cu2 N2 94.44(11) 2 . ?
O2 Cu2 N2 96.51(11) 2 . ?
O2 Cu2 N2 96.51(11) . . ?
O4 Cu2 Cu1 85.56(11) . . ?
O4 Cu2 Cu1 85.56(11) 2 . ?
O2 Cu2 Cu1 83.49(11) 2 . ?
O2 Cu2 Cu1 83.49(11) . . ?
N2 Cu2 Cu1 180.000(1) . . ?
C15 N1 C15 116.7(7) 2 . ?
C15 N1 Cu1 121.7(3) 2 . ?
C15 N1 Cu1 121.7(3) . . ?
C16 N2 C16 116.4(7) . 2 ?
C16 N2 Cu2 121.8(4) . . ?
C16 N2 Cu2 121.8(4) 2 . ?
C1 O1 Cu1 121.5(4) . . ?
C1 O2 Cu2 124.0(4) . . ?
C8 O3 Cu1 124.4(4) . . ?
C8 O4 Cu2 123.3(4) . . ?
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 1.262(6) . ?
C1 O2 1.263(6) . ?
C1 C2 1.486(8) . ?
C2 C7 1.375(8) . ?
C2 C3 1.380(8) . ?
C3 C4 1.365(9) . ?
C4 C5 1.361(9) . ?
C5 C6 1.356(9) . ?
C6 C7 1.387(9) . ?
C8 O3 1.265(7) . ?
C8 O4 1.283(7) . ?
C8 C9 1.461(8) . ?
C9 C14 1.384(8) . ?
C9 C10 1.384(8) . ?
C10 C11 1.366(11) . ?
C11 C12 1.355(11) . ?
C12 C13 1.365(10) . ?
C13 C14 1.345(11) . ?
C15 N1 1.332(6) . ?
C15 C16 1.380(6) 1_565 ?
C16 N2 1.329(6) . ?
C16 C15 1.380(6) 1_545 ?
Cu1 O1 1.952(4) 2 ?
Cu1 O1 1.952(4) . ?
Cu1 O3 1.970(5) . ?
Cu1 O3 1.970(5) 2 ?
Cu1 N1 2.178(6) . ?
Cu1 Cu2 2.5885(12) . ?
Cu2 O4 1.935(5) . ?
Cu2 O4 1.935(5) 2 ?
Cu2 O2 1.957(4) 2 ?
Cu2 O2 1.957(4) . ?
Cu2 N2 2.164(6) . ?
N1 C15 1.332(6) 2 ?
N2 C16 1.329(6) 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 174.2(6) . . . . ?
O2 C1 C2 C7 -6.7(9) . . . . ?
O1 C1 C2 C3 -4.7(9) . . . . ?
O2 C1 C2 C3 174.4(6) . . . . ?
C7 C2 C3 C4 2.3(12) . . . . ?
C1 C2 C3 C4 -178.7(8) . . . . ?
C2 C3 C4 C5 0.3(15) . . . . ?
C3 C4 C5 C6 -3.0(14) . . . . ?
C4 C5 C6 C7 3.0(13) . . . . ?
C3 C2 C7 C6 -2.3(11) . . . . ?
C1 C2 C7 C6 178.7(7) . . . . ?
C5 C6 C7 C2 -0.3(13) . . . . ?
O3 C8 C9 C14 170.1(6) . . . . ?
O4 C8 C9 C14 -11.9(10) . . . . ?
O3 C8 C9 C10 -8.5(10) . . . . ?
O4 C8 C9 C10 169.5(6) . . . . ?
C14 C9 C10 C11 0.5(12) . . . . ?
C8 C9 C10 C11 179.2(7) . . . . ?
C9 C10 C11 C12 -0.5(14) . . . . ?
C10 C11 C12 C13 -0.6(15) . . . . ?
C11 C12 C13 C14 1.7(16) . . . . ?
C12 C13 C14 C9 -1.8(16) . . . . ?
C10 C9 C14 C13 0.7(13) . . . . ?
C8 C9 C14 C13 -178.0(8) . . . . ?
O1 Cu1 Cu2 O4 -83.7(2) 2 . . . ?
O1 Cu1 Cu2 O4 96.3(2) . . . . ?
O3 Cu1 Cu2 O4 7.2(2) . . . . ?
O3 Cu1 Cu2 O4 -172.8(2) 2 . . . ?
N1 Cu1 Cu2 O4 75(64) . . . . ?
O1 Cu1 Cu2 O4 96.3(2) 2 . . 2 ?
O1 Cu1 Cu2 O4 -83.7(2) . . . 2 ?
O3 Cu1 Cu2 O4 -172.8(2) . . . 2 ?
O3 Cu1 Cu2 O4 7.2(2) 2 . . 2 ?
N1 Cu1 Cu2 O4 -105(61) . . . 2 ?
O1 Cu1 Cu2 O2 6.7(2) 2 . . 2 ?
O1 Cu1 Cu2 O2 -173.3(2) . . . 2 ?
O3 Cu1 Cu2 O2 97.5(2) . . . 2 ?
O3 Cu1 Cu2 O2 -82.5(2) 2 . . 2 ?
N1 Cu1 Cu2 O2 166(64) . . . 2 ?
O1 Cu1 Cu2 O2 -173.3(2) 2 . . . ?
O1 Cu1 Cu2 O2 6.7(2) . . . . ?
O3 Cu1 Cu2 O2 -82.5(2) . . . . ?
O3 Cu1 Cu2 O2 97.5(2) 2 . . . ?
N1 Cu1 Cu2 O2 -14(61) . . . . ?
O1 Cu1 Cu2 N2 21(100) 2 . . . ?
O1 Cu1 Cu2 N2 -159(100) . . . . ?
O3 Cu1 Cu2 N2 112(100) . . . . ?
O3 Cu1 Cu2 N2 -68(100) 2 . . . ?
N1 Cu1 Cu2 N2 0(63) . . . . ?
C16 C15 N1 C15 -0.4(5) 1_565 . . 2 ?
C16 C15 N1 Cu1 179.6(5) 1_565 . . . ?
O1 Cu1 N1 C15 30.5(3) 2 . . 2 ?
O1 Cu1 N1 C15 -149.5(3) . . . 2 ?
O3 Cu1 N1 C15 -60.4(3) . . . 2 ?
O3 Cu1 N1 C15 119.6(3) 2 . . 2 ?
Cu2 Cu1 N1 C15 -129(65) . . . 2 ?
O1 Cu1 N1 C15 -149.5(3) 2 . . . ?
O1 Cu1 N1 C15 30.5(3) . . . . ?
O3 Cu1 N1 C15 119.6(3) . . . . ?
O3 Cu1 N1 C15 -60.4(3) 2 . . . ?
Cu2 Cu1 N1 C15 51(61) . . . . ?
C15 C16 N2 C16 -0.4(5) 1_545 . . 2 ?
C15 C16 N2 Cu2 179.6(5) 1_545 . . . ?
O4 Cu2 N2 C16 -127.3(3) . . . . ?
O4 Cu2 N2 C16 52.7(3) 2 . . . ?
O2 Cu2 N2 C16 142.4(3) 2 . . . ?
O2 Cu2 N2 C16 -37.6(3) . . . . ?
Cu1 Cu2 N2 C16 128(100) . . . . ?
O4 Cu2 N2 C16 52.7(3) . . . 2 ?
O4 Cu2 N2 C16 -127.3(3) 2 . . 2 ?
O2 Cu2 N2 C16 -37.6(3) 2 . . 2 ?
O2 Cu2 N2 C16 142.4(3) . . . 2 ?
Cu1 Cu2 N2 C16 -52(100) . . . 2 ?
O2 C1 O1 Cu1 8.1(8) . . . . ?
C2 C1 O1 Cu1 -172.9(4) . . . . ?
O1 Cu1 O1 C1 -9.6(5) 2 . . . ?
O3 Cu1 O1 C1 74.0(5) . . . . ?
O3 Cu1 O1 C1 -93.1(5) 2 . . . ?
N1 Cu1 O1 C1 170.4(5) . . . . ?
Cu2 Cu1 O1 C1 -9.6(5) . . . . ?
O1 C1 O2 Cu2 1.1(8) . . . . ?
C2 C1 O2 Cu2 -177.9(4) . . . . ?
O4 Cu2 O2 C1 -92.0(5) . . . . ?
O4 Cu2 O2 C1 79.1(5) 2 . . . ?
O2 Cu2 O2 C1 -6.4(5) 2 . . . ?
N2 Cu2 O2 C1 173.6(5) . . . . ?
Cu1 Cu2 O2 C1 -6.4(5) . . . . ?
O4 C8 O3 Cu1 3.6(8) . . . . ?
C9 C8 O3 Cu1 -178.5(4) . . . . ?
O1 Cu1 O3 C8 77.6(5) 2 . . . ?
O1 Cu1 O3 C8 -93.8(5) . . . . ?
O3 Cu1 O3 C8 -8.0(5) 2 . . . ?
N1 Cu1 O3 C8 172.0(5) . . . . ?
Cu2 Cu1 O3 C8 -8.0(5) . . . . ?
O3 C8 O4 Cu2 6.3(8) . . . . ?
C9 C8 O4 Cu2 -171.6(4) . . . . ?
O4 Cu2 O4 C8 -9.3(5) 2 . . . ?
O2 Cu2 O4 C8 -92.8(5) 2 . . . ?
O2 Cu2 O4 C8 74.2(5) . . . . ?
N2 Cu2 O4 C8 170.7(5) . . . . ?
Cu1 Cu2 O4 C8 -9.3(5) . . . . ?
