#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:18:11 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179684 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/06/7000641.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_7000641
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                 99.399(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.604(2)
_cell_length_b                   9.7172(12)
_cell_length_c                   19.352(3)
_cell_measurement_temperature    298
_cell_volume                     3451.5(8)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1250
_diffrn_reflns_av_sigmaI/netI    0.1563
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12479
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.9043
_exptl_absorpt_correction_T_min  0.6213
_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          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.1779
_refine_ls_R_factor_gt           0.0582
_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)+(0.0343P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                1635
_reflns_number_total             4256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813178c.txt
_cod_data_source_block           311151
_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        3451.4(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7000641
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 0.1235(2) 0.7307(5) 0.2113(2) 0.0434(12) Uani 1 1 d . . .
C2 C 0.1976(2) 0.7323(5) 0.1912(2) 0.0442(12) Uani 1 1 d . . .
C3 C 0.2268(3) 0.8519(5) 0.1705(3) 0.0656(17) Uani 1 1 d . . .
H3 H 0.2006 0.9336 0.1704 0.079 Uiso 1 1 calc R . .
C4 C 0.2941(4) 0.8529(6) 0.1501(4) 0.090(2) Uani 1 1 d . . .
H4 H 0.3133 0.9344 0.1357 0.108 Uiso 1 1 calc R . .
C5 C 0.3330(3) 0.7316(8) 0.1512(3) 0.0875(19) Uani 1 1 d . . .
H5 H 0.3781 0.7311 0.1366 0.105 Uiso 1 1 calc R . .
C6 C 0.3055(3) 0.6124(6) 0.1738(4) 0.077(2) Uani 1 1 d . . .
H6 H 0.3323 0.5313 0.1757 0.092 Uiso 1 1 calc R . .
C7 C 0.2383(3) 0.6130(5) 0.1936(3) 0.0616(18) Uani 1 1 d . . .
H7 H 0.2196 0.5318 0.2090 0.074 Uiso 1 1 calc R . .
C8 C 0.0648(2) 0.7214(5) 0.3761(3) 0.0470(12) Uani 1 1 d . . .
C9 C 0.1053(3) 0.7186(5) 0.4488(3) 0.0537(13) Uani 1 1 d . . .
C10 C 0.1400(3) 0.8341(6) 0.4782(4) 0.0771(19) Uani 1 1 d . . .
H10 H 0.1381 0.9158 0.4529 0.092 Uiso 1 1 calc R . .
C11 C 0.1778(4) 0.8276(7) 0.5461(4) 0.095(2) Uani 1 1 d . . .
H11 H 0.2026 0.9049 0.5657 0.114 Uiso 1 1 calc R . .
C12 C 0.1792(4) 0.7101(8) 0.5844(4) 0.101(2) Uani 1 1 d . . .
H12 H 0.2044 0.7075 0.6301 0.121 Uiso 1 1 calc R . .
C13 C 0.1437(4) 0.5967(7) 0.5556(4) 0.106(3) Uani 1 1 d . . .
H13 H 0.1439 0.5164 0.5818 0.127 Uiso 1 1 calc R . .
C14 C 0.1079(3) 0.6003(5) 0.4887(4) 0.080(2) Uani 1 1 d . . .
H14 H 0.0846 0.5214 0.4692 0.096 Uiso 1 1 calc R . .
C15 C 0.0304(2) 1.1556(4) 0.2037(3) 0.0449(13) Uani 1 1 d . . .
H15 H 0.0523 1.1085 0.1708 0.054 Uiso 1 1 calc R . .
C16 C 0.0302(2) 0.2985(4) 0.2032(2) 0.0421(13) Uani 1 1 d . . .
H16 H 0.0513 0.3457 0.1698 0.051 Uiso 1 1 calc R . .
Cu1 Cu 0.0000 0.85938(6) 0.2500 0.0429(3) Uani 1 2 d S . .
Cu2 Cu 0.0000 0.59282(6) 0.2500 0.0450(3) Uani 1 2 d S . .
N1 N 0.0000 1.0847(5) 0.2500 0.0366(16) Uani 1 2 d S . .
N2 N 0.0000 0.3681(5) 0.2500 0.0379(16) Uani 1 2 d S . .
O1 O 0.09121(16) 0.8443(3) 0.21349(18) 0.0510(10) Uani 1 1 d . . .
O2 O 0.09744(17) 0.6156(3) 0.22506(19) 0.0536(10) Uani 1 1 d . . .
O3 O 0.05507(17) 0.8364(3) 0.34515(17) 0.0526(10) Uani 1 1 d . . .
O4 O 0.04242(18) 0.6082(3) 0.34862(17) 0.0571(11) Uani 1 1 d . . .
C1S C 0.0733(4) 0.8072(8) 0.0128(4) 0.175(4) Uani 1 1 d D . .
H1S H 0.1247(8) 0.799(8) 0.013(4) 0.263 Uiso 1 1 d D . .
H2S H 0.065(4) 0.870(6) 0.049(3) 0.263 Uiso 1 1 d D . .
H3S H 0.050(4) 0.840(7) -0.0321(18) 0.263 Uiso 1 1 d D . .
H4S H 0.054(4) 0.719(3) 0.022(4) 0.263 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 124.5(4) . . ?
O1 C1 C2 117.7(4) . . ?
O2 C1 C2 117.8(4) . . ?
C3 C2 C7 118.9(4) . . ?
C3 C2 C1 120.7(4) . . ?
C7 C2 C1 120.4(5) . . ?
C2 C3 C4 120.8(5) . . ?
C3 C4 C5 119.3(6) . . ?
C6 C5 C4 120.4(6) . . ?
C7 C6 C5 119.6(5) . . ?
C6 C7 C2 121.0(5) . . ?
O4 C8 O3 123.8(4) . . ?
O4 C8 C9 117.7(4) . . ?
O3 C8 C9 118.5(4) . . ?
C10 C9 C14 118.6(5) . . ?
C10 C9 C8 120.7(5) . . ?
C14 C9 C8 120.7(5) . . ?
C9 C10 C11 119.1(6) . . ?
C12 C11 C10 121.2(6) . . ?
C13 C12 C11 119.5(6) . . ?
C14 C13 C12 120.1(7) . . ?
C13 C14 C9 121.4(6) . . ?
N1 C15 C16 121.5(5) . 1_565 ?
N2 C16 C15 120.4(5) . 1_545 ?
O1 Cu1 O1 171.35(16) 2 . ?
O1 Cu1 O3 88.83(14) 2 2 ?
O1 Cu1 O3 90.19(14) . 2 ?
O1 Cu1 O3 90.19(14) 2 . ?
O1 Cu1 O3 88.83(14) . . ?
O3 Cu1 O3 166.94(17) 2 . ?
O1 Cu1 N1 94.33(8) 2 . ?
O1 Cu1 N1 94.33(8) . . ?
O3 Cu1 N1 96.53(9) 2 . ?
O3 Cu1 N1 96.53(9) . . ?
O1 Cu1 Cu2 85.67(8) 2 . ?
O1 Cu1 Cu2 85.67(8) . . ?
O3 Cu1 Cu2 83.47(9) 2 . ?
O3 Cu1 Cu2 83.47(9) . . ?
N1 Cu1 Cu2 180.000(1) . . ?
O4 Cu2 O4 171.19(17) . 2 ?
O4 Cu2 O2 89.40(15) . . ?
O4 Cu2 O2 89.60(15) 2 . ?
O4 Cu2 O2 89.60(15) . 2 ?
O4 Cu2 O2 89.40(15) 2 2 ?
O2 Cu2 O2 167.02(16) . 2 ?
O4 Cu2 N2 94.40(8) . . ?
O4 Cu2 N2 94.40(8) 2 . ?
O2 Cu2 N2 96.49(8) . . ?
O2 Cu2 N2 96.49(8) 2 . ?
O4 Cu2 Cu1 85.60(8) . . ?
O4 Cu2 Cu1 85.60(8) 2 . ?
O2 Cu2 Cu1 83.51(8) . . ?
O2 Cu2 Cu1 83.51(8) 2 . ?
N2 Cu2 Cu1 180.0 . . ?
C15 N1 C15 117.5(5) 2 . ?
C15 N1 Cu1 121.3(3) 2 . ?
C15 N1 Cu1 121.3(3) . . ?
C16 N2 C16 118.7(5) . 2 ?
C16 N2 Cu2 120.6(3) . . ?
C16 N2 Cu2 120.6(3) 2 . ?
C1 O1 Cu1 121.8(3) . . ?
C1 O2 Cu2 123.6(3) . . ?
C8 O3 Cu1 123.8(3) . . ?
C8 O4 Cu2 122.2(3) . . ?
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 1.260(5) . ?
C1 O2 1.264(4) . ?
C1 C2 1.494(6) . ?
C2 C3 1.370(6) . ?
C2 C7 1.380(5) . ?
C3 C4 1.374(7) . ?
C4 C5 1.381(7) . ?
C5 C6 1.367(7) . ?
C6 C7 1.366(6) . ?
C8 O4 1.263(5) . ?
C8 O3 1.267(5) . ?
C8 C9 1.484(6) . ?
C9 C10 1.371(6) . ?
C9 C14 1.381(6) . ?
C10 C11 1.387(8) . ?
C11 C12 1.359(8) . ?
C12 C13 1.357(7) . ?
C13 C14 1.357(8) . ?
C15 N1 1.328(4) . ?
C15 C16 1.388(5) 1_565 ?
C16 N2 1.326(4) . ?
C16 C15 1.388(5) 1_545 ?
Cu1 O1 1.947(3) 2 ?
Cu1 O1 1.947(3) . ?
Cu1 O3 1.968(3) 2 ?
Cu1 O3 1.968(3) . ?
Cu1 N1 2.190(5) . ?
Cu1 Cu2 2.5902(9) . ?
Cu2 O4 1.948(3) . ?
Cu2 O4 1.948(3) 2 ?
Cu2 O2 1.963(3) . ?
Cu2 O2 1.963(3) 2 ?
Cu2 N2 2.184(5) . ?
N1 C15 1.328(4) 2 ?
N2 C16 1.326(4) 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 C3 -5.0(7) . . . . ?
O2 C1 C2 C3 175.0(5) . . . . ?
O1 C1 C2 C7 174.4(4) . . . . ?
O2 C1 C2 C7 -5.5(7) . . . . ?
C7 C2 C3 C4 2.4(9) . . . . ?
C1 C2 C3 C4 -178.1(6) . . . . ?
C2 C3 C4 C5 -0.7(10) . . . . ?
C3 C4 C5 C6 -1.3(10) . . . . ?
C4 C5 C6 C7 1.7(10) . . . . ?
C5 C6 C7 C2 0.1(10) . . . . ?
C3 C2 C7 C6 -2.1(8) . . . . ?
C1 C2 C7 C6 178.5(5) . . . . ?
O4 C8 C9 C10 170.6(5) . . . . ?
O3 C8 C9 C10 -8.9(7) . . . . ?
O4 C8 C9 C14 -10.4(7) . . . . ?
O3 C8 C9 C14 170.0(5) . . . . ?
C14 C9 C10 C11 1.5(9) . . . . ?
C8 C9 C10 C11 -179.5(5) . . . . ?
C9 C10 C11 C12 -1.9(11) . . . . ?
C10 C11 C12 C13 0.7(11) . . . . ?
C11 C12 C13 C14 0.9(12) . . . . ?
C12 C13 C14 C9 -1.3(11) . . . . ?
C10 C9 C14 C13 0.1(10) . . . . ?
C8 C9 C14 C13 -178.9(6) . . . . ?
O1 Cu1 Cu2 O4 -83.19(14) 2 . . . ?
O1 Cu1 Cu2 O4 96.81(14) . . . . ?
O3 Cu1 Cu2 O4 -172.51(15) 2 . . . ?
O3 Cu1 Cu2 O4 7.49(15) . . . . ?
N1 Cu1 Cu2 O4 76(48) . . . . ?
O1 Cu1 Cu2 O4 96.81(14) 2 . . 2 ?
O1 Cu1 Cu2 O4 -83.19(14) . . . 2 ?
O3 Cu1 Cu2 O4 7.49(15) 2 . . 2 ?
O3 Cu1 Cu2 O4 -172.51(15) . . . 2 ?
N1 Cu1 Cu2 O4 -104(46) . . . 2 ?
O1 Cu1 Cu2 O2 -173.09(16) 2 . . . ?
O1 Cu1 Cu2 O2 6.91(16) . . . . ?
O3 Cu1 Cu2 O2 97.59(14) 2 . . . ?
O3 Cu1 Cu2 O2 -82.41(14) . . . . ?
N1 Cu1 Cu2 O2 -14(46) . . . . ?
O1 Cu1 Cu2 O2 6.91(16) 2 . . 2 ?
O1 Cu1 Cu2 O2 -173.09(16) . . . 2 ?
O3 Cu1 Cu2 O2 -82.41(14) 2 . . 2 ?
O3 Cu1 Cu2 O2 97.59(14) . . . 2 ?
N1 Cu1 Cu2 O2 166(48) . . . 2 ?
O1 Cu1 Cu2 N2 21(100) 2 . . . ?
O1 Cu1 Cu2 N2 -159(100) . . . . ?
O3 Cu1 Cu2 N2 -68(100) 2 . . . ?
O3 Cu1 Cu2 N2 112(100) . . . . ?
N1 Cu1 Cu2 N2 0(47) . . . . ?
C16 C15 N1 C15 -0.4(3) 1_565 . . 2 ?
C16 C15 N1 Cu1 179.6(3) 1_565 . . . ?
O1 Cu1 N1 C15 30.1(2) 2 . . 2 ?
O1 Cu1 N1 C15 -149.9(2) . . . 2 ?
O3 Cu1 N1 C15 119.5(2) 2 . . 2 ?
O3 Cu1 N1 C15 -60.5(2) . . . 2 ?
Cu2 Cu1 N1 C15 -129(48) . . . 2 ?
O1 Cu1 N1 C15 -149.9(2) 2 . . . ?
O1 Cu1 N1 C15 30.1(2) . . . . ?
O3 Cu1 N1 C15 -60.5(2) 2 . . . ?
O3 Cu1 N1 C15 119.5(2) . . . . ?
Cu2 Cu1 N1 C15 51(46) . . . . ?
C15 C16 N2 C16 -0.4(3) 1_545 . . 2 ?
C15 C16 N2 Cu2 179.6(3) 1_545 . . . ?
O4 Cu2 N2 C16 -127.4(2) . . . . ?
O4 Cu2 N2 C16 52.6(2) 2 . . . ?
O2 Cu2 N2 C16 -37.5(2) . . . . ?
O2 Cu2 N2 C16 142.5(2) 2 . . . ?
Cu1 Cu2 N2 C16 128(100) . . . . ?
O4 Cu2 N2 C16 52.6(2) . . . 2 ?
O4 Cu2 N2 C16 -127.4(2) 2 . . 2 ?
O2 Cu2 N2 C16 142.5(2) . . . 2 ?
O2 Cu2 N2 C16 -37.5(2) 2 . . 2 ?
Cu1 Cu2 N2 C16 -52(100) . . . 2 ?
O2 C1 O1 Cu1 7.7(6) . . . . ?
C2 C1 O1 Cu1 -172.2(3) . . . . ?
O1 Cu1 O1 C1 -9.6(4) 2 . . . ?
O3 Cu1 O1 C1 -93.1(4) 2 . . . ?
O3 Cu1 O1 C1 73.9(4) . . . . ?
N1 Cu1 O1 C1 170.4(4) . . . . ?
Cu2 Cu1 O1 C1 -9.6(4) . . . . ?
O1 C1 O2 Cu2 1.8(6) . . . . ?
C2 C1 O2 Cu2 -178.3(3) . . . . ?
O4 Cu2 O2 C1 -92.5(4) . . . . ?
O4 Cu2 O2 C1 78.8(4) 2 . . . ?
O2 Cu2 O2 C1 -6.9(3) 2 . . . ?
N2 Cu2 O2 C1 173.1(3) . . . . ?
Cu1 Cu2 O2 C1 -6.9(3) . . . . ?
O4 C8 O3 Cu1 2.5(6) . . . . ?
C9 C8 O3 Cu1 -178.0(3) . . . . ?
O1 Cu1 O3 C8 77.9(4) 2 . . . ?
O1 Cu1 O3 C8 -93.5(4) . . . . ?
O3 Cu1 O3 C8 -7.7(3) 2 . . . ?
N1 Cu1 O3 C8 172.3(3) . . . . ?
Cu2 Cu1 O3 C8 -7.7(3) . . . . ?
O3 C8 O4 Cu2 7.8(6) . . . . ?
C9 C8 O4 Cu2 -171.7(3) . . . . ?
O4 Cu2 O4 C8 -10.3(3) 2 . . . ?
O2 Cu2 O4 C8 73.3(4) . . . . ?
O2 Cu2 O4 C8 -93.8(4) 2 . . . ?
N2 Cu2 O4 C8 169.7(3) . . . . ?
Cu1 Cu2 O4 C8 -10.3(3) . . . . ?
