#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:44:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180153 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/49/7104994.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_7104994
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, 2.12 (C O2)'
_chemical_formula_sum            'C34.12 H24 Cu2 N2 O12.24'
_chemical_formula_weight         784.84
_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                71.664(5)
_cell_angle_beta                 65.611(4)
_cell_angle_gamma                63.120(5)
_cell_formula_units_Z            1
_cell_length_a                   9.703(2)
_cell_length_b                   10.389(2)
_cell_length_c                   10.871(3)
_cell_measurement_reflns_used    825
_cell_measurement_temperature    353
_cell_measurement_theta_max      20.80
_cell_measurement_theta_min      2.23
_cell_volume                     879.1(4)
_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      353
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.1013
_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            5782
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.9391
_exptl_absorpt_correction_T_min  0.7012
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; sheldrick, 1996
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3720
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0683
_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)+(0.0949P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1919
_reflns_number_gt                2029
_reflns_number_total             3720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914922h.txt
_cod_data_source_block           81118t3_1b_353K
_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_database_code               7104994
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
O2SB O 0.532(6) 0.533(7) 1.044(5) 0.273(16) Uani 0.274(15) 1 d PDU . 1
C1SB C 0.612(7) 0.603(7) 0.988(10) 0.271(16) Uani 0.274(15) 1 d PDU . 1
O1SB O 0.719(7) 0.643(5) 0.920(5) 0.262(17) Uani 0.274(15) 1 d PDU . 1
C1SA C 0.603(9) 0.623(4) 0.984(4) 0.271(15) Uani 0.43(2) 1 d PDU A 2
O2SA O 0.631(5) 0.575(4) 1.087(3) 0.258(17) Uani 0.43(2) 1 d PDU A 2
O1SA O 0.580(4) 0.625(4) 0.886(3) 0.258(16) Uani 0.43(2) 1 d PDU A 2
O3S O 0.524(3) 0.883(2) 0.9875(19) 0.277(14) Uani 0.71(3) 1 d PU . .
C2S C 0.5000 1.0000 1.0000 0.259(17) Uani 0.71(3) 2 d SPU . .
C8 C 1.0412(8) 0.6263(7) 0.2554(7) 0.0567(17) Uani 1 1 d . . .
C9 C 1.0613(6) 0.7040(5) 0.1098(4) 0.0631(18) Uani 1 1 d G . .
C14 C 0.9747(7) 0.7006(7) 0.0369(6) 0.093(3) Uani 1 1 d G . .
H14 H 0.9036 0.6508 0.0779 0.111 Uiso 1 1 calc R . .
C13 C 0.9943(8) 0.7715(8) -0.0975(6) 0.118(4) Uani 1 1 d G . .
H13 H 0.9364 0.7692 -0.1463 0.141 Uiso 1 1 calc R . .
C12 C 1.1006(9) 0.8458(7) -0.1589(5) 0.111(3) Uani 1 1 d G . .
H12 H 1.1137 0.8933 -0.2487 0.133 Uiso 1 1 calc R . .
C11 C 1.1872(8) 0.8493(7) -0.0859(6) 0.113(3) Uani 1 1 d G . .
H11 H 1.2582 0.8990 -0.1270 0.135 Uiso 1 1 calc R . .
C10 C 1.1675(7) 0.7784(6) 0.0485(6) 0.088(3) Uani 1 1 d G . .
H10 H 1.2255 0.7807 0.0973 0.106 Uiso 1 1 calc R . .
C1 C 0.8350(7) 0.7484(7) 0.5765(6) 0.0489(15) Uani 1 1 d . . .
C2 C 0.7342(5) 0.8966(4) 0.6160(5) 0.0527(16) Uani 1 1 d G . .
C7 C 0.8081(5) 0.9778(5) 0.6278(5) 0.0635(19) Uani 1 1 d G . .
H7 H 0.9203 0.9398 0.6104 0.076 Uiso 1 1 calc R . .
C6 C 0.7144(8) 1.1157(5) 0.6656(6) 0.090(3) Uani 1 1 d G . .
H6 H 0.7639 1.1700 0.6735 0.108 Uiso 1 1 calc R . .
C5 C 0.5467(8) 1.1725(4) 0.6916(6) 0.094(3) Uani 1 1 d G . .
H5 H 0.4840 1.2647 0.7168 0.113 Uiso 1 1 calc R . .
C4 C 0.4728(5) 1.0913(6) 0.6798(6) 0.092(3) Uani 1 1 d G . .
H4 H 0.3606 1.1293 0.6972 0.110 Uiso 1 1 calc R . .
C3 C 0.5665(5) 0.9534(5) 0.6420(5) 0.072(2) Uani 1 1 d G . .
H3 H 0.5171 0.8991 0.6341 0.086 Uiso 1 1 calc R . .
C15 C 0.6413(7) 0.4355(7) 0.4118(7) 0.0534(17) Uani 1 1 d . . .
H15 H 0.7389 0.3897 0.3476 0.064 Uiso 1 1 calc R . .
C16 C 0.5010(7) 0.5590(7) 0.5910(6) 0.0475(15) Uani 1 1 d . . .
H16 H 0.4970 0.6022 0.6560 0.057 Uiso 1 1 calc R . .
Cu1 Cu 0.87062(8) 0.48944(8) 0.50280(8) 0.0469(3) Uani 1 1 d . . .
N1 N 0.6450(5) 0.4934(5) 0.5034(5) 0.0450(12) Uani 1 1 d . . .
O4 O 0.9239(5) 0.5849(5) 0.3117(5) 0.0647(13) Uani 1 1 d . . .
O3 O 1.1421(5) 0.6089(5) 0.3086(5) 0.0604(12) Uani 1 1 d . . .
O2 O 0.9844(5) 0.6999(5) 0.5594(5) 0.0585(12) Uani 1 1 d . . .
O1 O 0.7633(5) 0.6812(5) 0.5628(5) 0.0603(12) 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
C1SB O2SB O2SB 122(8) . 2_667 ?
O1SB C1SB O2SB 164(5) . . ?
O2SA C1SA O1SA 158(4) . . ?
O3S C2S O3S 180.0(19) 2_677 . ?
O4 C8 O3 126.0(7) . . ?
O4 C8 C9 116.1(5) . . ?
O3 C8 C9 117.9(6) . . ?
C14 C9 C10 120.0 . . ?
C14 C9 C8 120.2(4) . . ?
C10 C9 C8 119.8(4) . . ?
C9 C14 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C12 C11 C10 120.0 . . ?
C11 C10 C9 120.0 . . ?
O2 C1 O1 124.8(6) . . ?
O2 C1 C2 117.7(5) . . ?
O1 C1 C2 117.5(5) . . ?
C7 C2 C3 120.0 . . ?
C7 C2 C1 119.8(4) . . ?
C3 C2 C1 120.2(4) . . ?
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 121.9(5) . 2_666 ?
O4 Cu1 O3 169.16(16) . 2_766 ?
O4 Cu1 O2 88.9(2) . 2_766 ?
O3 Cu1 O2 88.75(19) 2_766 2_766 ?
O4 Cu1 O1 89.8(2) . . ?
O3 Cu1 O1 90.60(19) 2_766 . ?
O2 Cu1 O1 169.26(15) 2_766 . ?
O4 Cu1 N1 92.97(18) . . ?
O3 Cu1 N1 97.83(18) 2_766 . ?
O2 Cu1 N1 97.95(16) 2_766 . ?
O1 Cu1 N1 92.76(17) . . ?
O4 Cu1 Cu1 84.49(12) . 2_766 ?
O3 Cu1 Cu1 84.82(12) 2_766 2_766 ?
O2 Cu1 Cu1 86.60(11) 2_766 2_766 ?
O1 Cu1 Cu1 82.67(11) . 2_766 ?
N1 Cu1 Cu1 174.76(14) . 2_766 ?
C16 N1 C15 115.8(5) . . ?
C16 N1 Cu1 122.3(4) . . ?
C15 N1 Cu1 121.9(4) . . ?
C8 O4 Cu1 122.6(4) . . ?
C8 O3 Cu1 122.1(4) . 2_766 ?
C1 O2 Cu1 120.7(4) . 2_766 ?
C1 O1 Cu1 125.1(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
O2SB C1SB 1.160(7) . ?
O2SB O2SB 1.76(11) 2_667 ?
C1SB O1SB 1.159(7) . ?
C1SA O2SA 1.162(7) . ?
C1SA O1SA 1.162(7) . ?
O3S C2S 1.17(2) . ?
C2S O3S 1.17(2) 2_677 ?
C8 O4 1.248(7) . ?
C8 O3 1.252(7) . ?
C8 C9 1.509(8) . ?
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 1.252(6) . ?
C1 O1 1.259(6) . ?
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 1.334(7) . ?
C15 C16 1.368(7) 2_666 ?
C16 N1 1.331(7) . ?
C16 C15 1.368(7) 2_666 ?
Cu1 O4 1.962(5) . ?
Cu1 O3 1.962(4) 2_766 ?
Cu1 O2 1.964(4) 2_766 ?
Cu1 O1 1.965(4) . ?
Cu1 N1 2.169(4) . ?
Cu1 Cu1 2.5922(13) 2_766 ?
O3 Cu1 1.962(4) 2_766 ?
O2 Cu1 1.964(4) 2_766 ?
