#------------------------------------------------------------------------------
#$Date: 2016-03-24 16:18:11 +0100 (jue 24 de mar de 2016) $
#$Revision: 179684 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/06/7000643.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_7000643
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                 99.338(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.589(3)
_cell_length_b                   9.7134(14)
_cell_length_c                   19.335(3)
_cell_measurement_temperature    270
_cell_volume                     3444.9(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      270
_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  0.1231
_diffrn_reflns_av_sigmaI/netI    0.1495
_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            12524
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  0.8610
_exptl_absorpt_correction_T_min  0.5126
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.395
_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         0.599
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4250
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.1738
_refine_ls_R_factor_gt           0.0589
_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)+(0.0334P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                1746
_reflns_number_total             4250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813178c.txt
_cod_data_source_block           311221
_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               7000643
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 0.1237(3) 0.7303(5) 0.2113(2) 0.0389(11) Uani 1 1 d . . .
C2 C 0.1978(3) 0.7318(4) 0.1917(2) 0.0399(11) Uani 1 1 d . . .
C3 C 0.2275(3) 0.8517(5) 0.1701(3) 0.0614(16) Uani 1 1 d . . .
H3 H 0.2012 0.9334 0.1689 0.074 Uiso 1 1 calc R . .
C4 C 0.2954(4) 0.8518(6) 0.1504(3) 0.081(2) Uani 1 1 d . . .
H4 H 0.3151 0.9334 0.1365 0.097 Uiso 1 1 calc R . .
C5 C 0.3337(3) 0.7314(7) 0.1511(3) 0.0761(17) Uani 1 1 d . . .
H5 H 0.3789 0.7305 0.1365 0.091 Uiso 1 1 calc R . .
C6 C 0.3056(3) 0.6128(6) 0.1734(3) 0.0706(18) Uani 1 1 d . . .
H6 H 0.3324 0.5317 0.1748 0.085 Uiso 1 1 calc R . .
C7 C 0.2383(3) 0.6122(5) 0.1938(3) 0.0514(15) Uani 1 1 d . . .
H7 H 0.2198 0.5307 0.2092 0.062 Uiso 1 1 calc R . .
C8 C 0.0649(3) 0.7219(5) 0.3756(2) 0.0440(12) Uani 1 1 d . . .
C9 C 0.1052(3) 0.7188(5) 0.4484(2) 0.0488(13) Uani 1 1 d . . .
C10 C 0.1413(3) 0.8332(5) 0.4783(3) 0.0697(18) Uani 1 1 d . . .
H10 H 0.1406 0.9143 0.4526 0.084 Uiso 1 1 calc R . .
C11 C 0.1787(4) 0.8285(7) 0.5465(4) 0.089(2) Uani 1 1 d . . .
H11 H 0.2029 0.9064 0.5663 0.107 Uiso 1 1 calc R . .
C12 C 0.1801(4) 0.7106(8) 0.5845(3) 0.093(2) Uani 1 1 d . . .
H12 H 0.2053 0.7071 0.6301 0.111 Uiso 1 1 calc R . .
C13 C 0.1436(4) 0.5958(7) 0.5546(4) 0.093(2) Uani 1 1 d . . .
H13 H 0.1437 0.5150 0.5805 0.112 Uiso 1 1 calc R . .
C14 C 0.1075(3) 0.6009(5) 0.4875(3) 0.0718(18) Uani 1 1 d . . .
H14 H 0.0839 0.5224 0.4678 0.086 Uiso 1 1 calc R . .
C15 C 0.0304(2) 1.1546(4) 0.2036(2) 0.0403(12) Uani 1 1 d . . .
H15 H 0.0521 1.1075 0.1705 0.048 Uiso 1 1 calc R . .
C16 C 0.0304(2) 0.2976(4) 0.2034(2) 0.0400(12) Uani 1 1 d . . .
H16 H 0.0520 0.3444 0.1701 0.048 Uiso 1 1 calc R . .
Cu1 Cu 0.0000 0.85936(6) 0.2500 0.0380(3) Uani 1 2 d S . .
Cu2 Cu 0.0000 0.59288(6) 0.2500 0.0402(3) Uani 1 2 d S . .
N1 N 0.0000 1.0841(4) 0.2500 0.0320(14) Uani 1 2 d S . .
N2 N 0.0000 0.3691(4) 0.2500 0.0339(15) Uani 1 2 d S . .
O1 O 0.09153(17) 0.8446(3) 0.21322(17) 0.0458(9) Uani 1 1 d . . .
O2 O 0.09749(18) 0.6156(3) 0.22533(17) 0.0488(10) Uani 1 1 d . . .
O3 O 0.05561(18) 0.8373(3) 0.34525(16) 0.0470(9) Uani 1 1 d . . .
O4 O 0.04247(19) 0.6081(3) 0.34833(16) 0.0500(10) Uani 1 1 d . . .
C1S C 0.0734(4) 0.8076(7) 0.0128(3) 0.151(3) Uani 1 1 d D . .
H1S H 0.049(3) 0.849(6) -0.0294(19) 0.227 Uiso 1 1 d D . .
H2S H 0.063(4) 0.858(5) 0.053(2) 0.227 Uiso 1 1 d D . .
H3S H 0.057(4) 0.714(2) 0.015(3) 0.227 Uiso 1 1 d D . .
H4S H 0.1249(7) 0.809(7) 0.012(3) 0.227 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 124.6(4) . . ?
O2 C1 C2 117.9(4) . . ?
O1 C1 C2 117.5(4) . . ?
C7 C2 C3 118.5(5) . . ?
C7 C2 C1 120.4(4) . . ?
C3 C2 C1 121.1(4) . . ?
C4 C3 C2 120.9(5) . . ?
C5 C4 C3 119.7(5) . . ?
C6 C5 C4 120.1(5) . . ?
C5 C6 C7 120.6(5) . . ?
C6 C7 C2 120.3(5) . . ?
O3 C8 O4 124.7(4) . . ?
O3 C8 C9 117.9(4) . . ?
O4 C8 C9 117.4(4) . . ?
C14 C9 C10 118.4(5) . . ?
C14 C9 C8 120.4(5) . . ?
C10 C9 C8 121.3(5) . . ?
C9 C10 C11 120.5(5) . . ?
C12 C11 C10 120.2(6) . . ?
C11 C12 C13 119.4(6) . . ?
C14 C13 C12 120.1(6) . . ?
C13 C14 C9 121.5(6) . . ?
N1 C15 C16 121.2(4) . 1_565 ?
N2 C16 C15 121.2(4) . 1_545 ?
O1 Cu1 O1 171.57(16) 2 . ?
O1 Cu1 O3 88.65(13) 2 2 ?
O1 Cu1 O3 90.43(14) . 2 ?
O1 Cu1 O3 90.43(13) 2 . ?
O1 Cu1 O3 88.65(13) . . ?
O3 Cu1 O3 167.52(17) 2 . ?
O1 Cu1 N1 94.21(8) 2 . ?
O1 Cu1 N1 94.21(8) . . ?
O3 Cu1 N1 96.24(8) 2 . ?
O3 Cu1 N1 96.24(8) . . ?
O1 Cu1 Cu2 85.79(8) 2 . ?
O1 Cu1 Cu2 85.79(8) . . ?
O3 Cu1 Cu2 83.76(8) 2 . ?
O3 Cu1 Cu2 83.76(8) . . ?
N1 Cu1 Cu2 180.000(1) . . ?
O4 Cu2 O4 171.25(16) . 2 ?
O4 Cu2 O2 89.12(14) . . ?
O4 Cu2 O2 89.89(14) 2 . ?
O4 Cu2 O2 89.89(14) . 2 ?
O4 Cu2 O2 89.12(14) 2 2 ?
O2 Cu2 O2 167.05(16) . 2 ?
O4 Cu2 N2 94.37(8) . . ?
O4 Cu2 N2 94.37(8) 2 . ?
O2 Cu2 N2 96.47(8) . . ?
O2 Cu2 N2 96.47(8) 2 . ?
O4 Cu2 Cu1 85.63(8) . . ?
O4 Cu2 Cu1 85.63(8) 2 . ?
O2 Cu2 Cu1 83.53(8) . . ?
O2 Cu2 Cu1 83.53(8) 2 . ?
N2 Cu2 Cu1 180.0 . . ?
C15 N1 C15 117.8(5) 2 . ?
C15 N1 Cu1 121.1(3) 2 . ?
C15 N1 Cu1 121.1(3) . . ?
C16 N2 C16 117.3(5) 2 . ?
C16 N2 Cu2 121.3(2) 2 . ?
C16 N2 Cu2 121.3(2) . . ?
C1 O1 Cu1 121.3(3) . . ?
C1 O2 Cu2 123.8(3) . . ?
C8 O3 Cu1 122.8(3) . . ?
C8 O4 Cu2 121.9(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 1.263(5) . ?
C1 O1 1.264(5) . ?
C1 C2 1.488(6) . ?
C2 C7 1.381(6) . ?
C2 C3 1.382(6) . ?
C3 C4 1.376(7) . ?
C4 C5 1.368(7) . ?
C5 C6 1.362(7) . ?
C6 C7 1.373(6) . ?
C8 O3 1.264(5) . ?
C8 O4 1.266(5) . ?
C8 C9 1.484(6) . ?
C9 C14 1.369(6) . ?
C9 C10 1.375(6) . ?
C10 C11 1.389(7) . ?
C11 C12 1.358(8) . ?
C12 C13 1.381(7) . ?
C13 C14 1.362(8) . ?
C15 N1 1.327(4) . ?
C15 C16 1.389(5) 1_565 ?
C16 N2 1.334(4) . ?
C16 C15 1.389(5) 1_545 ?
Cu1 O1 1.953(3) 2 ?
Cu1 O1 1.953(3) . ?
Cu1 O3 1.972(3) 2 ?
Cu1 O3 1.972(3) . ?
Cu1 N1 2.183(4) . ?
Cu1 Cu2 2.5884(9) . ?
Cu2 O4 1.942(3) . ?
Cu2 O4 1.942(3) 2 ?
Cu2 O2 1.960(3) . ?
Cu2 O2 1.960(3) 2 ?
Cu2 N2 2.174(4) . ?
N1 C15 1.327(4) 2 ?
N2 C16 1.334(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
O2 C1 C2 C7 -4.5(7) . . . . ?
O1 C1 C2 C7 174.9(4) . . . . ?
O2 C1 C2 C3 174.7(4) . . . . ?
O1 C1 C2 C3 -5.9(7) . . . . ?
C7 C2 C3 C4 0.8(8) . . . . ?
C1 C2 C3 C4 -178.4(5) . . . . ?
C2 C3 C4 C5 0.9(10) . . . . ?
C3 C4 C5 C6 -2.0(10) . . . . ?
C4 C5 C6 C7 1.4(9) . . . . ?
C5 C6 C7 C2 0.4(9) . . . . ?
C3 C2 C7 C6 -1.4(8) . . . . ?
C1 C2 C7 C6 177.8(5) . . . . ?
O3 C8 C9 C14 170.2(5) . . . . ?
O4 C8 C9 C14 -10.2(7) . . . . ?
O3 C8 C9 C10 -9.9(7) . . . . ?
O4 C8 C9 C10 169.7(4) . . . . ?
C14 C9 C10 C11 -0.2(9) . . . . ?
C8 C9 C10 C11 179.9(5) . . . . ?
C9 C10 C11 C12 0.0(10) . . . . ?
C10 C11 C12 C13 -0.3(11) . . . . ?
C11 C12 C13 C14 0.9(11) . . . . ?
C12 C13 C14 C9 -1.1(10) . . . . ?
C10 C9 C14 C13 0.8(9) . . . . ?
C8 C9 C14 C13 -179.3(5) . . . . ?
O1 Cu1 Cu2 O4 -83.26(15) 2 . . . ?
O1 Cu1 Cu2 O4 96.74(15) . . . . ?
O3 Cu1 Cu2 O4 -172.36(15) 2 . . . ?
O3 Cu1 Cu2 O4 7.64(15) . . . . ?
N1 Cu1 Cu2 O4 76(48) . . . . ?
O1 Cu1 Cu2 O4 96.74(15) 2 . . 2 ?
O1 Cu1 Cu2 O4 -83.26(15) . . . 2 ?
O3 Cu1 Cu2 O4 7.64(15) 2 . . 2 ?
O3 Cu1 Cu2 O4 -172.36(15) . . . 2 ?
N1 Cu1 Cu2 O4 -104(46) . . . 2 ?
O1 Cu1 Cu2 O2 -172.87(15) 2 . . . ?
O1 Cu1 Cu2 O2 7.13(15) . . . . ?
O3 Cu1 Cu2 O2 98.03(14) 2 . . . ?
O3 Cu1 Cu2 O2 -81.97(14) . . . . ?
N1 Cu1 Cu2 O2 -14(46) . . . . ?
O1 Cu1 Cu2 O2 7.13(15) 2 . . 2 ?
O1 Cu1 Cu2 O2 -172.87(15) . . . 2 ?
O3 Cu1 Cu2 O2 -81.97(14) 2 . . 2 ?
O3 Cu1 Cu2 O2 98.03(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 -0.1(3) 1_565 . . 2 ?
C16 C15 N1 Cu1 179.9(3) 1_565 . . . ?
O1 Cu1 N1 C15 30.1(2) 2 . . 2 ?
O1 Cu1 N1 C15 -149.9(2) . . . 2 ?
O3 Cu1 N1 C15 119.2(2) 2 . . 2 ?
O3 Cu1 N1 C15 -60.8(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 -60.8(2) 2 . . . ?
O3 Cu1 N1 C15 119.2(2) . . . . ?
Cu2 Cu1 N1 C15 51(46) . . . . ?
C15 C16 N2 C16 -0.1(3) 1_545 . . 2 ?
C15 C16 N2 Cu2 179.9(3) 1_545 . . . ?
O4 Cu2 N2 C16 53.0(2) . . . 2 ?
O4 Cu2 N2 C16 -127.0(2) 2 . . 2 ?
O2 Cu2 N2 C16 142.6(2) . . . 2 ?
O2 Cu2 N2 C16 -37.4(2) 2 . . 2 ?
Cu1 Cu2 N2 C16 -51(100) . . . 2 ?
O4 Cu2 N2 C16 -127.0(2) . . . . ?
O4 Cu2 N2 C16 53.0(2) 2 . . . ?
O2 Cu2 N2 C16 -37.4(2) . . . . ?
O2 Cu2 N2 C16 142.6(2) 2 . . . ?
Cu1 Cu2 N2 C16 129(100) . . . . ?
O2 C1 O1 Cu1 7.6(6) . . . . ?
C2 C1 O1 Cu1 -171.8(3) . . . . ?
O1 Cu1 O1 C1 -9.7(3) 2 . . . ?
O3 Cu1 O1 C1 -93.4(3) 2 . . . ?
O3 Cu1 O1 C1 74.1(3) . . . . ?
N1 Cu1 O1 C1 170.3(3) . . . . ?
Cu2 Cu1 O1 C1 -9.7(3) . . . . ?
O1 C1 O2 Cu2 2.1(6) . . . . ?
C2 C1 O2 Cu2 -178.5(3) . . . . ?
O4 Cu2 O2 C1 -92.9(3) . . . . ?
O4 Cu2 O2 C1 78.4(3) 2 . . . ?
O2 Cu2 O2 C1 -7.2(3) 2 . . . ?
N2 Cu2 O2 C1 172.8(3) . . . . ?
Cu1 Cu2 O2 C1 -7.2(3) . . . . ?
O4 C8 O3 Cu1 2.8(6) . . . . ?
C9 C8 O3 Cu1 -177.6(3) . . . . ?
O1 Cu1 O3 C8 77.8(4) 2 . . . ?
O1 Cu1 O3 C8 -93.8(3) . . . . ?
O3 Cu1 O3 C8 -7.9(3) 2 . . . ?
N1 Cu1 O3 C8 172.1(3) . . . . ?
Cu2 Cu1 O3 C8 -7.9(3) . . . . ?
O3 C8 O4 Cu2 7.6(6) . . . . ?
C9 C8 O4 Cu2 -172.0(3) . . . . ?
O4 Cu2 O4 C8 -10.2(3) 2 . . . ?
O2 Cu2 O4 C8 73.3(4) . . . . ?
O2 Cu2 O4 C8 -93.8(4) 2 . . . ?
N2 Cu2 O4 C8 169.8(3) . . . . ?
Cu1 Cu2 O4 C8 -10.2(3) . . . . ?
