#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:44:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179075 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/37/4303770.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_4303770
loop_
_publ_author_name
'K. L. Gurunatha'
'Tapas Kumar Maji'
_publ_section_title
;
Guest-Induced Irreversible Sliding in a Flexible 2D Rectangular Grid with
Selective Sorption Characteristics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10886
_journal_page_last               10888
_journal_paper_doi               10.1021/ic901804a
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C28 H32 Cu2 N2 O9'
_chemical_formula_weight         667.66
_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                111.759(2)
_cell_angle_beta                 96.228(2)
_cell_angle_gamma                100.746(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5387(2)
_cell_length_b                   9.2448(3)
_cell_length_c                   10.4427(3)
_cell_measurement_temperature    293(2)
_cell_volume                     737.79(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0906
_diffrn_reflns_av_sigmaI/netI    0.0965
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14922
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.9827
_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0605
_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)+(0.0874P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                2162
_reflns_number_total             3466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901804a_si_002.cif
_cod_data_source_block           complex1
_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_database_code               4303770
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
C1 C 0.7603(6) 0.2738(6) 0.8368(5) 0.0357(11) Uani 1 1 d . . .
C2 C 0.6081(6) 0.1403(6) 0.7495(6) 0.0423(13) Uani 1 1 d . . .
C3 C 0.5112(7) 0.0779(7) 0.8405(7) 0.0507(15) Uani 1 1 d . . .
C4 C 0.5013(8) 0.1882(9) 0.6548(6) 0.0503(15) Uani 1 1 d . . .
C5 C 0.4171(7) 0.1957(7) 0.9206(6) 0.0425(13) Uani 1 1 d . . .
C6 C 0.4114(7) 0.3083(8) 0.7362(6) 0.0431(14) Uani 1 1 d . . .
C7 C 0.3095(6) 0.2401(6) 0.8219(5) 0.0375(12) Uani 1 1 d . . .
C8 C 0.2010(6) 0.3453(6) 0.8924(5) 0.0324(11) Uani 1 1 d . . .
C9 C 0.9482(8) 0.8124(8) 0.7889(7) 0.0573(17) Uani 1 1 d . . .
C10 C 1.0917(8) 0.6517(8) 0.6599(6) 0.0550(16) Uani 1 1 d . . .
C11 C 0.9473(8) 0.8987(8) 0.7056(7) 0.0605(18) Uani 1 1 d . . .
C12 C 1.0948(9) 0.7287(7) 0.5681(6) 0.0578(17) Uani 1 1 d . . .
C13 C 1.0193(6) 0.8532(6) 0.5880(5) 0.0409(13) Uani 1 1 d . . .
C14 C 1.0229(7) 0.9333(7) 0.4909(6) 0.0443(13) Uani 1 1 d . . .
N1 N 1.0163(5) 0.6892(5) 0.7681(4) 0.0393(10) Uani 1 1 d . . .
O1 O 0.8176(4) 0.3731(5) 0.7888(4) 0.0491(9) Uani 1 1 d . . .
O2 O 0.8198(4) 0.2739(5) 0.9500(4) 0.0533(10) Uani 1 1 d . . .
O3 O 0.1532(5) 0.4299(5) 0.8344(4) 0.0489(10) Uani 1 1 d . . .
O4 O 0.1578(5) 0.3323(5) 0.9985(4) 0.0503(10) Uani 1 1 d . . .
O5 O 0.441(2) 0.4339(19) 0.4289(17) 0.185(7) Uiso 0.50 1 d P . .
H16 H 0.3385 0.3759 0.4258 0.222 Uiso 0.50 1 d PR . .
H17 H 0.4906 0.3629 0.3654 0.222 Uiso 0.50 1 d PR . .
Cu1 Cu 0.99971(7) 0.56091(7) 0.90437(6) 0.0311(2) Uani 1 1 d . . .
H1 H 0.636(6) 0.061(6) 0.683(5) 0.044(15) Uiso 1 1 d . . .
H2 H 0.434(5) -0.024(6) 0.778(5) 0.030(13) Uiso 1 1 d . . .
H3 H 0.575(7) 0.040(7) 0.910(6) 0.063(18) Uiso 1 1 d . . .
H4 H 0.420(8) 0.089(8) 0.586(8) 0.09(2) Uiso 1 1 d . . .
H5 H 0.561(6) 0.207(6) 0.602(5) 0.036(15) Uiso 1 1 d . . .
H6 H 0.348(7) 0.155(7) 0.983(6) 0.073(19) Uiso 1 1 d . . .
H7 H 0.487(6) 0.290(6) 0.984(5) 0.040(15) Uiso 1 1 d . . .
H8 H 0.339(6) 0.310(6) 0.677(5) 0.038(15) Uiso 1 1 d . . .
H9 H 0.489(6) 0.406(6) 0.800(5) 0.039(15) Uiso 1 1 d . . .
H10 H 0.222(6) 0.138(6) 0.743(6) 0.053(16) Uiso 1 1 d . . .
H11 H 0.903(6) 0.853(6) 0.875(6) 0.051(16) Uiso 1 1 d . . .
H12 H 1.102(8) 0.539(8) 0.638(7) 0.09(2) Uiso 1 1 d . . .
H13 H 0.925(8) 1.029(9) 0.734(7) 0.10(2) Uiso 1 1 d . . .
H14 H 1.123(7) 0.688(7) 0.476(7) 0.07(2) Uiso 1 1 d . . .
H15 H 1.061(5) 0.890(6) 0.413(5) 0.027(13) Uiso 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
O2 C1 O1 124.2(5) . . ?
O2 C1 C2 117.1(5) . . ?
O1 C1 C2 118.6(5) . . ?
C4 C2 C3 111.2(5) . . ?
C4 C2 C1 113.0(5) . . ?
C3 C2 C1 112.2(5) . . ?
C2 C3 C5 111.9(5) . . ?
C2 C4 C6 112.4(5) . . ?
C7 C5 C3 111.5(5) . . ?
C4 C6 C7 110.3(5) . . ?
C8 C7 C5 114.5(4) . . ?
C8 C7 C6 113.1(4) . . ?
C5 C7 C6 110.3(4) . . ?
O4 C8 O3 125.0(4) . . ?
O4 C8 C7 117.1(4) . . ?
O3 C8 C7 117.7(4) . . ?
N1 C9 C11 125.2(6) . . ?
N1 C10 C12 123.4(5) . . ?
C9 C11 C13 118.6(5) . . ?
C13 C12 C10 120.3(5) . . ?
C12 C13 C11 116.6(5) . . ?
C12 C13 C14 120.0(5) . . ?
C11 C13 C14 123.4(5) . . ?
C14 C14 C13 125.8(7) 2_776 . ?
C10 N1 C9 115.9(5) . . ?
C10 N1 Cu1 123.5(4) . . ?
C9 N1 Cu1 120.6(3) . . ?
C1 O1 Cu1 120.5(3) . . ?
C1 O2 Cu1 127.5(3) . 2_767 ?
C8 O3 Cu1 122.8(3) . 1_455 ?
C8 O4 Cu1 124.4(3) . 2_667 ?
O4 Cu1 O3 167.67(14) 2_667 1_655 ?
O4 Cu1 O2 90.02(18) 2_667 2_767 ?
O3 Cu1 O2 89.47(17) 1_655 2_767 ?
O4 Cu1 O1 88.63(17) 2_667 . ?
O3 Cu1 O1 89.17(17) 1_655 . ?
O2 Cu1 O1 167.32(14) 2_767 . ?
O4 Cu1 N1 94.58(15) 2_667 . ?
O3 Cu1 N1 97.75(15) 1_655 . ?
O2 Cu1 N1 92.21(16) 2_767 . ?
O1 Cu1 N1 100.47(15) . . ?
O4 Cu1 Cu1 83.26(10) 2_667 2_767 ?
O3 Cu1 Cu1 84.49(10) 1_655 2_767 ?
O2 Cu1 Cu1 80.96(11) 2_767 2_767 ?
O1 Cu1 Cu1 86.36(10) . 2_767 ?
N1 Cu1 Cu1 172.81(12) . 2_767 ?
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 1.235(6) . ?
C1 O1 1.249(6) . ?
C1 C2 1.534(7) . ?
C2 C4 1.512(8) . ?
C2 C3 1.524(8) . ?
C3 C5 1.526(7) . ?
C4 C6 1.518(7) . ?
C5 C7 1.525(7) . ?
C6 C7 1.529(7) . ?
C7 C8 1.516(6) . ?
C8 O4 1.245(6) . ?
C8 O3 1.249(6) . ?
C9 N1 1.332(7) . ?
C9 C11 1.382(7) . ?
C10 N1 1.327(7) . ?
C10 C12 1.390(7) . ?
C11 C13 1.393(8) . ?
C12 C13 1.383(8) . ?
C13 C14 1.460(7) . ?
C14 C14 1.315(11) 2_776 ?
N1 Cu1 2.164(4) . ?
O1 Cu1 1.980(4) . ?
O2 Cu1 1.978(4) 2_767 ?
O3 Cu1 1.965(3) 1_455 ?
O4 Cu1 1.965(3) 2_667 ?
O5 O5 1.61(3) 2_666 ?
Cu1 O4 1.965(3) 2_667 ?
Cu1 O3 1.965(3) 1_655 ?
Cu1 O2 1.978(4) 2_767 ?
Cu1 Cu1 2.6316(10) 2_767 ?
