#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:18:11 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179684 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/06/7000644.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_7000644
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                 99.297(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.550(3)
_cell_length_b                   9.7068(15)
_cell_length_c                   19.311(3)
_cell_measurement_temperature    240
_cell_volume                     3431.5(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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240
_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  0.1218
_diffrn_reflns_av_sigmaI/netI    0.1477
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12453
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  0.8605
_exptl_absorpt_correction_T_min  0.5115
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS, Sheldrick, 1996
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.401
_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         0.627
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4236
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.1639
_refine_ls_R_factor_gt           0.0574
_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)+(0.0309P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                1802
_reflns_number_total             4236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813178c.txt
_cod_data_source_block           311211
_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               7000644
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 0.1241(3) 0.7300(4) -0.7887(2) 0.0349(11) Uani 1 1 d . . .
C2 C 0.1983(3) 0.7321(4) -0.8081(2) 0.0366(11) Uani 1 1 d . . .
C3 C 0.2277(3) 0.8524(5) -0.8295(3) 0.0561(16) Uani 1 1 d . . .
H3 H 0.2015 0.9353 -0.8297 0.067 Uiso 1 1 calc R . .
C4 C 0.2952(4) 0.8524(6) -0.8507(3) 0.0735(19) Uani 1 1 d . . .
H4 H 0.3146 0.9344 -0.8660 0.088 Uiso 1 1 calc R . .
C5 C 0.3338(3) 0.7318(7) -0.8493(3) 0.0681(16) Uani 1 1 d . . .
H5 H 0.3796 0.7313 -0.8643 0.082 Uiso 1 1 calc R . .
C6 C 0.3065(3) 0.6121(6) -0.8265(3) 0.0626(17) Uani 1 1 d . . .
H6 H 0.3339 0.5303 -0.8247 0.075 Uiso 1 1 calc R . .
C7 C 0.2390(3) 0.6124(5) -0.8063(3) 0.0491(15) Uani 1 1 d . . .
H7 H 0.2202 0.5301 -0.7909 0.059 Uiso 1 1 calc R . .
C8 C 0.0654(2) 0.7218(5) -0.6242(2) 0.0389(11) Uani 1 1 d . . .
C9 C 0.1060(3) 0.7185(5) -0.5504(2) 0.0412(12) Uani 1 1 d . . .
C10 C 0.1413(3) 0.8331(5) -0.5213(3) 0.0603(17) Uani 1 1 d . . .
H10 H 0.1399 0.9150 -0.5475 0.072 Uiso 1 1 calc R . .
C11 C 0.1788(4) 0.8290(6) -0.4538(4) 0.079(2) Uani 1 1 d . . .
H11 H 0.2035 0.9081 -0.4345 0.095 Uiso 1 1 calc R . .
C12 C 0.1808(4) 0.7124(8) -0.4148(3) 0.0822(19) Uani 1 1 d . . .
H12 H 0.2065 0.7100 -0.3687 0.099 Uiso 1 1 calc R . .
C13 C 0.1447(4) 0.5988(6) -0.4440(3) 0.082(2) Uani 1 1 d . . .
H13 H 0.1452 0.5178 -0.4172 0.098 Uiso 1 1 calc R . .
C14 C 0.1078(3) 0.5997(5) -0.5113(3) 0.0624(17) Uani 1 1 d . . .
H14 H 0.0839 0.5199 -0.5307 0.075 Uiso 1 1 calc R . .
C15 C 0.0306(2) 1.1548(4) -0.7962(2) 0.0327(11) Uani 1 1 d . . .
H15 H 0.0528 1.1070 -0.8295 0.039 Uiso 1 1 calc R . .
C16 C 0.0307(2) 0.2984(4) -0.7965(2) 0.0367(12) Uani 1 1 d . . .
H16 H 0.0527 0.3460 -0.8300 0.044 Uiso 1 1 calc R . .
Cu1 Cu 0.0000 0.85929(6) -0.7500 0.0339(3) Uani 1 2 d S . .
Cu2 Cu 0.0000 0.59281(6) -0.7500 0.0363(3) Uani 1 2 d S . .
N1 N 0.0000 1.0842(4) -0.7500 0.0287(14) Uani 1 2 d S . .
N2 N 0.0000 0.3687(5) -0.7500 0.0311(14) Uani 1 2 d S . .
O1 O 0.09171(17) 0.8445(3) -0.78692(16) 0.0401(9) Uani 1 1 d . . .
O2 O 0.09808(18) 0.6157(3) -0.77458(17) 0.0441(9) Uani 1 1 d . . .
O3 O 0.05595(18) 0.8369(3) -0.65461(15) 0.0417(9) Uani 1 1 d . . .
O4 O 0.04215(19) 0.6081(3) -0.65154(16) 0.0458(10) Uani 1 1 d . . .
C1S C 0.0729(4) 0.8081(7) 0.0132(3) 0.136(3) Uani 1 1 d D . .
H1S H 0.050(3) 0.719(3) 0.014(3) 0.204 Uiso 1 1 d D . .
H2S H 0.063(3) 0.861(5) 0.0526(19) 0.204 Uiso 1 1 d D . .
H3S H 0.053(3) 0.855(5) -0.0295(16) 0.204 Uiso 1 1 d D . .
H4S H 0.1247(6) 0.797(6) 0.016(3) 0.204 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
O2 C1 O1 124.7(4) . . ?
O2 C1 C2 118.1(4) . . ?
O1 C1 C2 117.2(4) . . ?
C3 C2 C7 118.5(5) . . ?
C3 C2 C1 121.0(4) . . ?
C7 C2 C1 120.5(4) . . ?
C4 C3 C2 120.7(5) . . ?
C5 C4 C3 119.4(6) . . ?
C6 C5 C4 120.8(5) . . ?
C5 C6 C7 119.5(5) . . ?
C6 C7 C2 121.0(5) . . ?
O3 C8 O4 124.4(4) . . ?
O3 C8 C9 118.1(4) . . ?
O4 C8 C9 117.5(4) . . ?
C10 C9 C14 119.4(5) . . ?
C10 C9 C8 120.5(5) . . ?
C14 C9 C8 120.1(5) . . ?
C9 C10 C11 120.1(5) . . ?
C12 C11 C10 121.0(6) . . ?
C11 C12 C13 118.5(6) . . ?
C12 C13 C14 121.6(6) . . ?
C13 C14 C9 119.4(5) . . ?
N1 C15 C16 121.4(4) . 1_565 ?
N2 C16 C15 120.7(4) . 1_545 ?
O1 Cu1 O1 171.57(16) 2_553 . ?
O1 Cu1 O3 90.51(13) 2_553 . ?
O1 Cu1 O3 88.56(13) . . ?
O1 Cu1 O3 88.56(13) 2_553 2_553 ?
O1 Cu1 O3 90.51(13) . 2_553 ?
O3 Cu1 O3 167.36(17) . 2_553 ?
O1 Cu1 N1 94.22(8) 2_553 . ?
O1 Cu1 N1 94.22(8) . . ?
O3 Cu1 N1 96.32(8) . . ?
O3 Cu1 N1 96.32(8) 2_553 . ?
O1 Cu1 Cu2 85.78(8) 2_553 . ?
O1 Cu1 Cu2 85.78(8) . . ?
O3 Cu1 Cu2 83.68(8) . . ?
O3 Cu1 Cu2 83.68(8) 2_553 . ?
N1 Cu1 Cu2 180.0 . . ?
O4 Cu2 O4 171.22(16) . 2_553 ?
O4 Cu2 O2 89.82(14) . 2_553 ?
O4 Cu2 O2 89.19(14) 2_553 2_553 ?
O4 Cu2 O2 89.19(14) . . ?
O4 Cu2 O2 89.82(14) 2_553 . ?
O2 Cu2 O2 167.04(16) 2_553 . ?
O4 Cu2 N2 94.39(8) . . ?
O4 Cu2 N2 94.39(8) 2_553 . ?
O2 Cu2 N2 96.48(8) 2_553 . ?
O2 Cu2 N2 96.48(8) . . ?
O4 Cu2 Cu1 85.61(8) . . ?
O4 Cu2 Cu1 85.61(8) 2_553 . ?
O2 Cu2 Cu1 83.52(8) 2_553 . ?
O2 Cu2 Cu1 83.52(8) . . ?
N2 Cu2 Cu1 180.000(1) . . ?
C15 N1 C15 117.7(5) 2_553 . ?
C15 N1 Cu1 121.2(2) 2_553 . ?
C15 N1 Cu1 121.2(2) . . ?
C16 N2 C16 118.2(5) 2_553 . ?
C16 N2 Cu2 120.9(2) 2_553 . ?
C16 N2 Cu2 120.9(3) . . ?
C1 O1 Cu1 121.3(3) . . ?
C1 O2 Cu2 123.7(3) . . ?
C8 O3 Cu1 123.0(3) . . ?
C8 O4 Cu2 122.0(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 O2 1.257(4) . ?
C1 O1 1.266(5) . ?
C1 C2 1.484(6) . ?
C2 C3 1.382(6) . ?
C2 C7 1.383(6) . ?
C3 C4 1.377(7) . ?
C4 C5 1.371(7) . ?
C5 C6 1.368(7) . ?
C6 C7 1.370(6) . ?
C8 O3 1.261(5) . ?
C8 O4 1.268(5) . ?
C8 C9 1.501(6) . ?
C9 C10 1.364(6) . ?
C9 C14 1.376(6) . ?
C10 C11 1.376(7) . ?
C11 C12 1.357(7) . ?
C12 C13 1.364(7) . ?
C13 C14 1.369(7) . ?
C15 N1 1.324(4) . ?
C15 C16 1.395(5) 1_565 ?
C16 N2 1.327(4) . ?
C16 C15 1.395(5) 1_545 ?
Cu1 O1 1.953(3) 2_553 ?
Cu1 O1 1.953(3) . ?
Cu1 O3 1.975(3) . ?
Cu1 O3 1.975(3) 2_553 ?
Cu1 N1 2.183(4) . ?
Cu1 Cu2 2.5867(10) . ?
Cu2 O4 1.941(3) . ?
Cu2 O4 1.941(3) 2_553 ?
Cu2 O2 1.966(3) 2_553 ?
Cu2 O2 1.966(3) . ?
Cu2 N2 2.175(5) . ?
N1 C15 1.324(4) 2_553 ?
N2 C16 1.327(4) 2_553 ?
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
O2 C1 C2 C3 174.8(4) . . . . ?
O1 C1 C2 C3 -5.8(7) . . . . ?
O2 C1 C2 C7 -4.0(6) . . . . ?
O1 C1 C2 C7 175.4(4) . . . . ?
C7 C2 C3 C4 2.0(8) . . . . ?
C1 C2 C3 C4 -176.9(5) . . . . ?
C2 C3 C4 C5 -1.0(9) . . . . ?
C3 C4 C5 C6 -0.7(9) . . . . ?
C4 C5 C6 C7 1.5(9) . . . . ?
C5 C6 C7 C2 -0.5(8) . . . . ?
C3 C2 C7 C6 -1.2(7) . . . . ?
C1 C2 C7 C6 177.6(5) . . . . ?
O3 C8 C9 C10 -10.1(7) . . . . ?
O4 C8 C9 C10 170.6(4) . . . . ?
O3 C8 C9 C14 169.9(4) . . . . ?
O4 C8 C9 C14 -9.4(7) . . . . ?
C14 C9 C10 C11 0.6(8) . . . . ?
C8 C9 C10 C11 -179.5(5) . . . . ?
C9 C10 C11 C12 -0.8(10) . . . . ?
C10 C11 C12 C13 0.1(10) . . . . ?
C11 C12 C13 C14 0.8(10) . . . . ?
C12 C13 C14 C9 -1.0(10) . . . . ?
C10 C9 C14 C13 0.3(8) . . . . ?
C8 C9 C14 C13 -179.7(5) . . . . ?
O1 Cu1 Cu2 O4 -83.02(14) 2_553 . . . ?
O1 Cu1 Cu2 O4 96.98(14) . . . . ?
O3 Cu1 Cu2 O4 7.96(15) . . . . ?
O3 Cu1 Cu2 O4 -172.04(15) 2_553 . . . ?
N1 Cu1 Cu2 O4 76(100) . . . . ?
O1 Cu1 Cu2 O4 96.98(14) 2_553 . . 2_553 ?
O1 Cu1 Cu2 O4 -83.02(14) . . . 2_553 ?
O3 Cu1 Cu2 O4 -172.04(15) . . . 2_553 ?
O3 Cu1 Cu2 O4 7.96(15) 2_553 . . 2_553 ?
N1 Cu1 Cu2 O4 -104(100) . . . 2_553 ?
O1 Cu1 Cu2 O2 7.30(15) 2_553 . . 2_553 ?
O1 Cu1 Cu2 O2 -172.70(15) . . . 2_553 ?
O3 Cu1 Cu2 O2 98.28(14) . . . 2_553 ?
O3 Cu1 Cu2 O2 -81.72(14) 2_553 . . 2_553 ?
N1 Cu1 Cu2 O2 166(100) . . . 2_553 ?
O1 Cu1 Cu2 O2 -172.70(15) 2_553 . . . ?
O1 Cu1 Cu2 O2 7.30(15) . . . . ?
O3 Cu1 Cu2 O2 -81.72(14) . . . . ?
O3 Cu1 Cu2 O2 98.28(14) 2_553 . . . ?
N1 Cu1 Cu2 O2 -14(100) . . . . ?
O1 Cu1 Cu2 N2 21(100) 2_553 . . . ?
O1 Cu1 Cu2 N2 -159(100) . . . . ?
O3 Cu1 Cu2 N2 112(100) . . . . ?
O3 Cu1 Cu2 N2 -68(100) 2_553 . . . ?
N1 Cu1 Cu2 N2 0(46) . . . . ?
C16 C15 N1 C15 -0.1(3) 1_565 . . 2_553 ?
C16 C15 N1 Cu1 179.9(3) 1_565 . . . ?
O1 Cu1 N1 C15 29.9(2) 2_553 . . 2_553 ?
O1 Cu1 N1 C15 -150.1(2) . . . 2_553 ?
O3 Cu1 N1 C15 -61.1(2) . . . 2_553 ?
O3 Cu1 N1 C15 118.9(2) 2_553 . . 2_553 ?
Cu2 Cu1 N1 C15 -129(100) . . . 2_553 ?
O1 Cu1 N1 C15 -150.1(2) 2_553 . . . ?
O1 Cu1 N1 C15 29.9(2) . . . . ?
O3 Cu1 N1 C15 118.9(2) . . . . ?
O3 Cu1 N1 C15 -61.1(2) 2_553 . . . ?
Cu2 Cu1 N1 C15 51(100) . . . . ?
C15 C16 N2 C16 -0.1(3) 1_545 . . 2_553 ?
C15 C16 N2 Cu2 179.9(3) 1_545 . . . ?
O4 Cu2 N2 C16 53.1(2) . . . 2_553 ?
O4 Cu2 N2 C16 -126.9(2) 2_553 . . 2_553 ?
O2 Cu2 N2 C16 -37.2(2) 2_553 . . 2_553 ?
O2 Cu2 N2 C16 142.8(2) . . . 2_553 ?
Cu1 Cu2 N2 C16 -51(100) . . . 2_553 ?
O4 Cu2 N2 C16 -126.9(2) . . . . ?
O4 Cu2 N2 C16 53.1(2) 2_553 . . . ?
O2 Cu2 N2 C16 142.8(2) 2_553 . . . ?
O2 Cu2 N2 C16 -37.2(2) . . . . ?
Cu1 Cu2 N2 C16 129(100) . . . . ?
O2 C1 O1 Cu1 7.8(6) . . . . ?
C2 C1 O1 Cu1 -171.5(3) . . . . ?
O1 Cu1 O1 C1 -10.0(3) 2_553 . . . ?
O3 Cu1 O1 C1 73.8(3) . . . . ?
O3 Cu1 O1 C1 -93.6(3) 2_553 . . . ?
N1 Cu1 O1 C1 170.0(3) . . . . ?
Cu2 Cu1 O1 C1 -10.0(3) . . . . ?
O1 C1 O2 Cu2 2.1(6) . . . . ?
C2 C1 O2 Cu2 -178.6(3) . . . . ?
O4 Cu2 O2 C1 -93.0(3) . . . . ?
O4 Cu2 O2 C1 78.2(3) 2_553 . . . ?
O2 Cu2 O2 C1 -7.4(3) 2_553 . . . ?
N2 Cu2 O2 C1 172.6(3) . . . . ?
Cu1 Cu2 O2 C1 -7.4(3) . . . . ?
O4 C8 O3 Cu1 2.0(6) . . . . ?
C9 C8 O3 Cu1 -177.2(3) . . . . ?
O1 Cu1 O3 C8 77.8(3) 2_553 . . . ?
O1 Cu1 O3 C8 -93.8(3) . . . . ?
O3 Cu1 O3 C8 -7.9(3) 2_553 . . . ?
N1 Cu1 O3 C8 172.1(3) . . . . ?
Cu2 Cu1 O3 C8 -7.9(3) . . . . ?
O3 C8 O4 Cu2 8.8(6) . . . . ?
C9 C8 O4 Cu2 -171.9(3) . . . . ?
O4 Cu2 O4 C8 -11.1(3) 2_553 . . . ?
O2 Cu2 O4 C8 -94.6(3) 2_553 . . . ?
O2 Cu2 O4 C8 72.5(4) . . . . ?
N2 Cu2 O4 C8 168.9(3) . . . . ?
Cu1 Cu2 O4 C8 -11.1(3) . . . . ?
