#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/49/7104983.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_7104983
loop_
_publ_author_name
'Takamizawa, Satoshi'
'Takasaki, Yuichi'
'Miyake, Ryosuke'
_publ_section_title
;
 Host-guest transformational correlations for a gas inclusion
 co-crystal on changing gas pressure and temperature.
;
_journal_issue                   43
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6625
_journal_page_last               6627
_journal_paper_doi               10.1039/b914922h
_journal_year                    2009
_chemical_formula_moiety         'C32 H24 Cu2 N2 O8, 2.80 (C O2)'
_chemical_formula_sum            'C34.8 H24 Cu2 N2 O13.59'
_chemical_formula_weight         814.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.150(4)
_cell_angle_beta                 66.075(4)
_cell_angle_gamma                63.057(4)
_cell_formula_units_Z            1
_cell_length_a                   9.691(2)
_cell_length_b                   10.420(2)
_cell_length_c                   10.932(2)
_cell_measurement_reflns_used    883
_cell_measurement_temperature    243
_cell_measurement_theta_max      20.85
_cell_measurement_theta_min      2.23
_cell_volume                     886.3(3)
_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      243
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5625
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_T_max  0.9391
_exptl_absorpt_correction_T_min  0.7015
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; sheldrick, 1996
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3606
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0651
_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)+(0.0979P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1908
_reflns_number_gt                2198
_reflns_number_total             3606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914922h.txt
_cod_data_source_block           81112t1_1b_243K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_original_formula_sum        'C34.80 H24 Cu2 N2 O13.59'
_cod_database_code               7104983
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1SB C 0.665(13) 0.603(15) 0.972(5) 0.206(10) Uani 0.250(14) 1 d PDU A 1
O2SB O 0.573(7) 0.545(6) 1.026(5) 0.216(12) Uani 0.250(14) 1 d PDU A 1
O1SB O 0.754(6) 0.657(5) 0.890(4) 0.202(14) Uani 0.250(14) 1 d PDU A 1
C1SA C 0.626(5) 0.604(6) 0.981(2) 0.209(10) Uani 0.683(19) 1 d PDU B 2
O2SA O 0.633(2) 0.5676(18) 1.0908(14) 0.186(9) Uani 0.683(19) 1 d PDU B 2
O1SA O 0.595(2) 0.6179(18) 0.8846(14) 0.200(10) Uani 0.683(19) 1 d PDU B 2
O3S O 0.5074(17) 0.8973(14) 0.9862(12) 0.189(7) Uani 0.93(2) 1 d PU . .
C2S C 0.5000 1.0000 1.0000 0.159(10) Uani 0.93(2) 2 d SPU . .
C8 C 1.0398(7) 0.6312(7) 0.2542(7) 0.0424(15) Uani 1 1 d . . .
C9 C 1.0591(6) 0.7070(5) 0.1117(4) 0.0482(17) Uani 1 1 d G . .
C14 C 0.9709(6) 0.7056(6) 0.0391(5) 0.075(2) Uani 1 1 d G . .
H14 H 0.8978 0.6568 0.0806 0.090 Uiso 1 1 calc R . .
C13 C 0.9907(7) 0.7766(7) -0.0950(5) 0.093(3) Uani 1 1 d G . .
H13 H 0.9310 0.7757 -0.1442 0.112 Uiso 1 1 calc R . .
C12 C 1.0987(8) 0.8489(7) -0.1564(4) 0.090(3) Uani 1 1 d G . .
H12 H 1.1121 0.8969 -0.2471 0.108 Uiso 1 1 calc R . .
C11 C 1.1870(7) 0.8502(6) -0.0837(5) 0.089(3) Uani 1 1 d G . .
H11 H 1.2600 0.8991 -0.1253 0.107 Uiso 1 1 calc R . .
C10 C 1.1672(6) 0.7792(6) 0.0503(5) 0.067(2) Uani 1 1 d G . .
H10 H 1.2269 0.7801 0.0995 0.081 Uiso 1 1 calc R . .
C1 C 0.8352(7) 0.7466(7) 0.5773(6) 0.0371(14) Uani 1 1 d . . .
C2 C 0.7350(4) 0.8945(4) 0.6154(4) 0.0390(14) Uani 1 1 d G . .
C7 C 0.8095(4) 0.9752(5) 0.6266(5) 0.0492(17) Uani 1 1 d G . .
H7 H 0.9227 0.9365 0.6100 0.059 Uiso 1 1 calc R . .
C6 C 0.7167(7) 1.1130(5) 0.6625(5) 0.067(2) Uani 1 1 d G . .
H6 H 0.7671 1.1675 0.6700 0.081 Uiso 1 1 calc R . .
C5 C 0.5493(6) 1.1701(4) 0.6871(5) 0.068(2) Uani 1 1 d G . .
H5 H 0.4866 1.2633 0.7113 0.082 Uiso 1 1 calc R . .
C4 C 0.4748(4) 1.0895(5) 0.6759(5) 0.065(2) Uani 1 1 d G . .
H4 H 0.3616 1.1281 0.6926 0.078 Uiso 1 1 calc R . .
C3 C 0.5676(5) 0.9516(5) 0.6401(5) 0.0495(17) Uani 1 1 d G . .
H3 H 0.5172 0.8971 0.6325 0.059 Uiso 1 1 calc R . .
C15 C 0.6401(7) 0.4361(7) 0.4124(6) 0.0385(15) Uani 1 1 d . . .
H15 H 0.7379 0.3891 0.3492 0.046 Uiso 1 1 calc R . .
C16 C 0.5025(7) 0.5563(6) 0.5913(6) 0.0347(14) Uani 1 1 d . . .
H16 H 0.4998 0.5967 0.6581 0.042 Uiso 1 1 calc R . .
Cu1 Cu 0.87073(8) 0.48969(8) 0.50208(8) 0.0343(3) Uani 1 1 d . . .
N1 N 0.6456(5) 0.4935(5) 0.5033(5) 0.0339(11) Uani 1 1 d . . .
O4 O 0.9209(5) 0.5888(5) 0.3124(5) 0.0518(12) Uani 1 1 d . . .
O3 O 1.1398(5) 0.6122(5) 0.3093(4) 0.0464(11) Uani 1 1 d . . .
O2 O 0.9857(5) 0.6978(5) 0.5599(5) 0.0465(11) Uani 1 1 d . . .
O1 O 0.7636(5) 0.6800(5) 0.5624(5) 0.0468(11) Uani 1 1 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
O1SB C1SB O2SB 164(5) . . ?
O2SA C1SA O1SA 162(4) . . ?
O3S C2S O3S 180.0(12) . 2_677 ?
O3 C8 O4 124.3(6) . . ?
O3 C8 C9 119.0(6) . . ?
O4 C8 C9 116.7(5) . . ?
C14 C9 C10 120.0 . . ?
C14 C9 C8 120.5(4) . . ?
C10 C9 C8 119.5(4) . . ?
C9 C14 C13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C13 C12 C11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C11 C10 C9 120.0 . . ?
O2 C1 O1 124.4(6) . . ?
O2 C1 C2 118.0(5) . . ?
O1 C1 C2 117.6(5) . . ?
C7 C2 C3 120.0 . . ?
C7 C2 C1 119.7(3) . . ?
C3 C2 C1 120.3(3) . . ?
C6 C7 C2 120.0 . . ?
C5 C6 C7 120.0 . . ?
C6 C5 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C3 C2 120.0 . . ?
N1 C15 C16 122.3(5) . 2_666 ?
N1 C16 C15 122.1(5) . 2_666 ?
O2 Cu1 O4 89.0(2) 2_766 . ?
O2 Cu1 O1 169.44(15) 2_766 . ?
O4 Cu1 O1 89.7(2) . . ?
O2 Cu1 O3 88.85(19) 2_766 2_766 ?
O4 Cu1 O3 169.29(16) . 2_766 ?
O1 Cu1 O3 90.46(19) . 2_766 ?
O2 Cu1 N1 97.84(17) 2_766 . ?
O4 Cu1 N1 93.29(18) . . ?
O1 Cu1 N1 92.70(17) . . ?
O3 Cu1 N1 97.40(18) 2_766 . ?
O2 Cu1 Cu1 86.79(11) 2_766 2_766 ?
O4 Cu1 Cu1 84.61(12) . 2_766 ?
O1 Cu1 Cu1 82.65(11) . 2_766 ?
O3 Cu1 Cu1 84.79(12) 2_766 2_766 ?
N1 Cu1 Cu1 174.90(13) . 2_766 ?
C16 N1 C15 115.5(5) . . ?
C16 N1 Cu1 122.5(4) . . ?
C15 N1 Cu1 121.9(4) . . ?
C8 O4 Cu1 123.3(4) . . ?
C8 O3 Cu1 123.0(4) . 2_766 ?
C1 O2 Cu1 120.9(4) . 2_766 ?
C1 O1 Cu1 125.2(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
C1SB O1SB 1.158(7) . ?
C1SB O2SB 1.158(7) . ?
C1SA O2SA 1.159(7) . ?
C1SA O1SA 1.159(7) . ?
O3S C2S 1.095(13) . ?
C2S O3S 1.095(13) 2_677 ?
C8 O3 1.249(7) . ?
C8 O4 1.271(7) . ?
C8 C9 1.479(7) . ?
C9 C14 1.3900 . ?
C9 C10 1.3900 . ?
C14 C13 1.3900 . ?
C13 C12 1.3900 . ?
C12 C11 1.3900 . ?
C11 C10 1.3900 . ?
C1 O2 1.260(6) . ?
C1 O1 1.261(7) . ?
C1 C2 1.490(7) . ?
C2 C7 1.3900 . ?
C2 C3 1.3900 . ?
C7 C6 1.3900 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C15 N1 1.342(7) . ?
C15 C16 1.365(7) 2_666 ?
C16 N1 1.334(7) . ?
C16 C15 1.365(7) 2_666 ?
Cu1 O2 1.959(4) 2_766 ?
Cu1 O4 1.964(5) . ?
Cu1 O1 1.967(4) . ?
Cu1 O3 1.976(4) 2_766 ?
Cu1 N1 2.159(4) . ?
Cu1 Cu1 2.5914(13) 2_766 ?
O3 Cu1 1.976(4) 2_766 ?
O2 Cu1 1.959(4) 2_766 ?
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
O3 C8 C9 C14 167.6(4) . . . . ?
O4 C8 C9 C14 -12.0(7) . . . . ?
O3 C8 C9 C10 -12.1(7) . . . . ?
O4 C8 C9 C10 168.3(5) . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C8 C9 C14 C13 -179.7(5) . . . . ?
C9 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C11 179.7(5) . . . . ?
O2 C1 C2 C7 1.9(7) . . . . ?
O1 C1 C2 C7 -176.9(4) . . . . ?
O2 C1 C2 C3 -178.0(4) . . . . ?
O1 C1 C2 C3 3.2(7) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 -179.9(4) . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 179.9(4) . . . . ?
C15 C16 N1 C15 -1.1(10) 2_666 . . . ?
C15 C16 N1 Cu1 177.1(4) 2_666 . . . ?
C16 C15 N1 C16 1.1(10) 2_666 . . . ?
C16 C15 N1 Cu1 -177.1(4) 2_666 . . . ?
O2 Cu1 N1 C16 148.2(5) 2_766 . . . ?
O4 Cu1 N1 C16 -122.3(5) . . . . ?
O1 Cu1 N1 C16 -32.5(5) . . . . ?
O3 Cu1 N1 C16 58.3(5) 2_766 . . . ?
Cu1 Cu1 N1 C16 -56.8(18) 2_766 . . . ?
O2 Cu1 N1 C15 -33.8(5) 2_766 . . . ?
O4 Cu1 N1 C15 55.7(5) . . . . ?
O1 Cu1 N1 C15 145.6(5) . . . . ?
O3 Cu1 N1 C15 -123.6(5) 2_766 . . . ?
Cu1 Cu1 N1 C15 121.3(14) 2_766 . . . ?
O3 C8 O4 Cu1 1.7(9) . . . . ?
C9 C8 O4 Cu1 -178.8(4) . . . . ?
O2 Cu1 O4 C8 -89.0(5) 2_766 . . . ?
O1 Cu1 O4 C8 80.5(5) . . . . ?
O3 Cu1 O4 C8 -10.3(14) 2_766 . . . ?
N1 Cu1 O4 C8 173.2(5) . . . . ?
Cu1 Cu1 O4 C8 -2.1(5) 2_766 . . . ?
O4 C8 O3 Cu1 0.4(9) . . . 2_766 ?
C9 C8 O3 Cu1 -179.1(4) . . . 2_766 ?
O1 C1 O2 Cu1 2.8(9) . . . 2_766 ?
C2 C1 O2 Cu1 -175.9(4) . . . 2_766 ?
O2 C1 O1 Cu1 -2.5(9) . . . . ?
C2 C1 O1 Cu1 176.2(3) . . . . ?
O2 Cu1 O1 C1 -0.5(14) 2_766 . . . ?
O4 Cu1 O1 C1 -83.7(5) . . . . ?
O3 Cu1 O1 C1 85.6(5) 2_766 . . . ?
N1 Cu1 O1 C1 -176.9(5) . . . . ?
Cu1 Cu1 O1 C1 1.0(5) 2_766 . . . ?
