#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:37:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180148 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/45/7104596.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_7104596
loop_
_publ_author_name
'Takamizawa, Satoshi'
'Miyake, Ryosuke'
_publ_section_title
;
 Guest replacement in a flexible single-crystal host by mixing the
 surrounding gas.
;
_journal_issue                   27
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4076
_journal_page_last               4078
_journal_paper_doi               10.1039/b904160e
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C33.56 H30.24 Cu2 N2 O9.56'
_chemical_formula_weight         741.56
_chemical_name_common            '(Cu2(bza)4(pyz))n 1.6(CH3OH)'
_chemical_name_systematic
;
[Cu2(bza)4(pyz)]n 1.6(CH3OH)
;
_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                70.417(3)
_cell_angle_beta                 65.104(2)
_cell_angle_gamma                62.126(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6996(16)
_cell_length_b                   9.9844(16)
_cell_length_c                   10.7765(17)
_cell_measurement_reflns_used    1517
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.59
_cell_volume                     824.3(2)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5559
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  0.9355
_exptl_absorpt_correction_T_min  0.5237
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
TWINABS; sheldrick, 2007
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3746
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0538P)²+0.3999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                3353
_reflns_number_total             3746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904160e.txt
_cod_data_source_block           71206y1
_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               7104596
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
O1 O 0.6457(3) 0.6070(3) 0.3002(2) 0.0346(6) Uani 1 1 d . . .
Cu1 Cu 0.36996(4) 0.48766(4) 0.50545(4) 0.01426(11) Uani 1 1 d . . .
O3 O 0.2612(2) 0.6911(3) 0.5574(2) 0.0271(5) Uani 1 1 d . . .
O4 O 0.4833(2) 0.7138(2) 0.5485(2) 0.0271(5) Uani 1 1 d . . .
O2 O 0.4254(2) 0.5826(2) 0.3086(2) 0.0230(4) Uani 1 1 d . . .
N1 N 0.1433(3) 0.4926(2) 0.5065(2) 0.0154(4) Uani 1 1 d . . .
C8 C 0.3313(3) 0.7620(3) 0.5703(3) 0.0161(5) Uani 1 1 d . . .
C9 C 0.22496(18) 0.91445(15) 0.61697(17) 0.0173(5) Uani 1 1 d G . .
C10 C 0.05546(19) 0.96917(19) 0.6483(2) 0.0211(6) Uani 1 1 d G . .
H10 H 0.0081 0.9137 0.6334 0.025 Uiso 1 1 calc R . .
C11 C -0.04481(15) 1.1051(2) 0.7013(2) 0.0262(6) Uani 1 1 d G . .
H11 H -0.1607 1.1425 0.7227 0.031 Uiso 1 1 calc R . .
C12 C 0.0244(2) 1.18628(16) 0.72306(19) 0.0272(6) Uani 1 1 d G . .
H12 H -0.0441 1.2792 0.7593 0.033 Uiso 1 1 calc R . .
C13 C 0.1939(2) 1.13156(19) 0.6918(2) 0.0254(6) Uani 1 1 d G . .
H13 H 0.2412 1.1871 0.7066 0.030 Uiso 1 1 calc R . .
C14 C 0.29419(15) 0.99564(19) 0.6387(2) 0.0196(5) Uani 1 1 d G . .
H14 H 0.4100 0.9582 0.6173 0.024 Uiso 1 1 calc R . .
C1 C 0.5433(3) 0.6259(3) 0.2466(3) 0.0185(5) Uani 1 1 d . . .
C2 C 0.5637(3) 0.7047(2) 0.09925(15) 0.0214(6) Uani 1 1 d G . .
C3 C 0.4752(2) 0.7024(2) 0.02719(18) 0.0248(6) Uani 1 1 d G . .
H3 H 0.4027 0.6491 0.0714 0.030 Uiso 1 1 calc R . .
C4 C 0.4929(3) 0.7780(3) -0.10949(18) 0.0313(7) Uani 1 1 d G . .
H4 H 0.4324 0.7764 -0.1587 0.038 Uiso 1 1 calc R . .
C5 C 0.5990(3) 0.8560(3) -0.17411(16) 0.0338(7) Uani 1 1 d G . .
H5 H 0.6110 0.9077 -0.2675 0.041 Uiso 1 1 calc R . .
C6 C 0.6874(3) 0.8583(3) -0.1020(2) 0.0432(9) Uani 1 1 d G . .
H6 H 0.7599 0.9116 -0.1462 0.052 Uiso 1 1 calc R . .
C7 C 0.6698(3) 0.7827(3) 0.03463(19) 0.0395(9) Uani 1 1 d G . .
H7 H 0.7303 0.7843 0.0839 0.047 Uiso 1 1 calc R . .
C15 C -0.0041(3) 0.5683(3) 0.5896(3) 0.0170(5) Uani 1 1 d . . .
H15 H -0.0110 0.6179 0.6546 0.020 Uiso 1 1 calc R . .
C16 C 0.1471(3) 0.4240(3) 0.4172(3) 0.0163(5) Uani 1 1 d . . .
H16 H 0.2501 0.3687 0.3571 0.020 Uiso 1 1 calc R . .
C1S C 0.0835(17) 0.661(2) 0.9639(16) 0.040(4) Uani 0.375(8) 1 d PD A 1
H1S1 H 0.0314 0.7730 0.9513 0.060 Uiso 0.375(8) 1 calc PR A 1
H1S2 H 0.2028 0.6285 0.9378 0.060 Uiso 0.375(8) 1 calc PR A 1
H1S3 H 0.0408 0.6171 1.0614 0.060 Uiso 0.375(8) 1 calc PR A 1
O1S O 0.0483(7) 0.6068(8) 0.8787(7) 0.033(2) Uani 0.375(8) 1 d PD A 1
H1S H -0.0535 0.6463 0.8916 0.050 Uiso 0.375(8) 1 calc PR A 1
C2S C 0.1423(14) 0.6683(18) 0.9439(13) 0.035(3) Uani 0.404(8) 1 d PD B 2
H2S1 H 0.1048 0.7739 0.9567 0.053 Uiso 0.404(8) 1 calc PR B 2
H2S2 H 0.0755 0.6647 0.8985 0.053 Uiso 0.404(8) 1 calc PR B 2
H2S3 H 0.2580 0.6340 0.8858 0.053 Uiso 0.404(8) 1 calc PR B 2
O2S O 0.1261(9) 0.5711(7) 1.0739(6) 0.042(2) Uani 0.404(8) 1 d PD B 2
H2S H 0.1776 0.5792 1.1153 0.063 Uiso 0.404(8) 1 calc PR B 2
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'
Cu Cu 0.3201 1.2651 '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'
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
C1 O1 Cu1 122.68(18) . 2_666 ?
O3 Cu1 O4 169.15(7) . 2_666 ?
O3 Cu1 O1 89.73(11) . 2_666 ?
O4 Cu1 O1 89.33(11) 2_666 2_666 ?
O3 Cu1 O2 89.76(9) . . ?
O4 Cu1 O2 89.10(10) 2_666 . ?
O1 Cu1 O2 169.00(7) 2_666 . ?
O3 Cu1 N1 92.63(8) . . ?
O4 Cu1 N1 98.21(8) 2_666 . ?
O1 Cu1 N1 98.50(8) 2_666 . ?
O2 Cu1 N1 92.50(8) . . ?
O3 Cu1 Cu1 82.51(6) . 2_666 ?
O4 Cu1 Cu1 86.64(6) 2_666 2_666 ?
O1 Cu1 Cu1 84.96(6) 2_666 2_666 ?
O2 Cu1 Cu1 84.08(5) . 2_666 ?
N1 Cu1 Cu1 174.04(6) . 2_666 ?
C8 O3 Cu1 125.41(17) . . ?
C8 O4 Cu1 120.49(17) . 2_666 ?
C1 O2 Cu1 123.73(17) . . ?
C15 N1 C16 117.3(2) . . ?
C15 N1 Cu1 122.58(17) . . ?
C16 N1 Cu1 120.05(18) . . ?
O3 C8 O4 124.9(2) . . ?
O3 C8 C9 117.3(2) . . ?
O4 C8 C9 117.8(2) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C8 119.76(14) . . ?
C14 C9 C8 120.07(14) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
O2 C1 O1 124.5(3) . . ?
O2 C1 C2 117.5(2) . . ?
O1 C1 C2 118.0(2) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 120.23(15) . . ?
C7 C2 C1 119.77(15) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
N1 C15 C16 121.2(2) . 2_566 ?
N1 C15 H15 119.4 . . ?
C16 C15 H15 119.4 2_566 . ?
N1 C16 C15 121.5(2) . 2_566 ?
N1 C16 H16 119.3 . . ?
C15 C16 H16 119.3 2_566 . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C2S O2S H2S 109.5 . . ?
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
O1 C1 1.261(3) . ?
O1 Cu1 1.961(2) 2_666 ?
Cu1 O3 1.953(2) . ?
Cu1 O4 1.954(2) 2_666 ?
Cu1 O1 1.961(2) 2_666 ?
Cu1 O2 1.9638(19) . ?
Cu1 N1 2.172(2) . ?
Cu1 Cu1 2.5983(7) 2_666 ?
O3 C8 1.256(3) . ?
O4 C8 1.258(3) . ?
O4 Cu1 1.954(2) 2_666 ?
O2 C1 1.252(3) . ?
N1 C15 1.335(3) . ?
N1 C16 1.335(3) . ?
C8 C9 1.497(3) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C1 C2 1.491(3) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C15 C16 1.385(3) 2_566 ?
C15 H15 0.9500 . ?
C16 C15 1.385(3) 2_566 ?
C16 H16 0.9500 . ?
C1S O1S 1.419(12) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O1S H1S 0.8400 . ?
C2S O2S 1.405(13) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
O2S H2S 0.8400 . ?
