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#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/40/7104064.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_7104064
loop_
_publ_author_name
'Cui, Yong'
'Ngo, Helen L.'
'White, Peter S.'
'Lin, Wenbin'
_publ_section_title
;
 Homochiral 3D open frameworks assembled from 1- and 2-D coordination
 polymers
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   8
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              994
_journal_page_last               995
_journal_paper_doi               10.1039/b211916a
_journal_year                    2003
_chemical_formula_sum            'C46 H44 Cu2 O20'
_chemical_formula_weight         1043.89
_space_group_IT_number           23
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.92(3)
_cell_length_b                   14.03(4)
_cell_length_c                   19.96(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3060(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4350
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.756
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1076
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.358
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1748
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.357
_refine_ls_R_factor_all          0.1760
_refine_ls_R_factor_gt           0.1194
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0507P)²+53.5235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2626
_refine_ls_wR_factor_ref         0.2899
_reflns_number_gt                1256
_reflns_number_total             1748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211916a.txt
_cod_data_source_block           Compound_1
_cod_database_code               7104064
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'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
Cu1 Cu 0.8784(3) 0.0000 0.0000 0.0529(10) Uani 1 2 d S . .
O1 O 1.0874(12) -0.1156(9) 0.0586(6) 0.055(4) Uani 1 1 d . . .
O2 O 0.8848(17) -0.0829(9) 0.0782(6) 0.068(4) Uani 1 1 d . . .
O3 O 0.6802(16) 0.0000 0.0000 0.088(6) Uani 1 2 d S . .
O4 O 0.847(2) -0.5492(10) 0.3429(7) 0.128(9) Uani 1 1 d . . .
H4A H 0.7806 -0.5520 0.3622 0.192 Uiso 1 1 calc R . .
C1 C 0.949(2) -0.4640(11) 0.2594(8) 0.068(8) Uani 1 1 d . . .
C2 C 0.848(3) -0.4717(14) 0.3003(11) 0.084(8) Uani 1 1 d . . .
C3 C 0.751(3) -0.405(2) 0.2964(14) 0.130(12) Uani 1 1 d . . .
H3B H 0.6811 -0.4145 0.3220 0.156 Uiso 1 1 calc R . .
C4 C 0.760(3) -0.3268(18) 0.2552(15) 0.118(11) Uani 1 1 d . . .
H4B H 0.6967 -0.2822 0.2546 0.142 Uiso 1 1 calc R . .
C5 C 0.868(2) -0.2327(14) 0.1710(9) 0.076(6) Uani 1 1 d . . .
H5A H 0.8044 -0.1887 0.1694 0.092 Uiso 1 1 calc R . .
C6 C 0.973(3) -0.2210(13) 0.1309(9) 0.067(8) Uani 1 1 d . . .
C7 C 1.0654(19) -0.2881(13) 0.1295(8) 0.057(5) Uani 1 1 d . . .
H7A H 1.1320 -0.2797 0.1011 0.068 Uiso 1 1 calc R . .
C8 C 1.0596(18) -0.3686(12) 0.1704(8) 0.056(6) Uani 1 1 d . . .
H8A H 1.1222 -0.4134 0.1692 0.067 Uiso 1 1 calc R . .
C9 C 0.9610(18) -0.3818(12) 0.2126(9) 0.053(6) Uani 1 1 d . . .
C10 C 0.862(2) -0.3138(13) 0.2142(9) 0.072(6) Uani 1 1 d . . .
C11 C 0.981(2) -0.1326(11) 0.0842(7) 0.037(4) Uani 1 1 d . . .
C12 C 1.242(10) -1.067(10) 0.474(9) 0.42(12) Uiso 0.50 1 d PD . .
O5 O 1.323(13) -1.0000 0.5000 0.58(6) Uiso 1 2 d SD . .
O6 O 1.017(10) -0.628(5) 0.444(3) 0.26(3) Uiso 0.50 1 d P . .
O7 O 1.027(14) -0.750(7) 0.391(5) 0.40(6) Uiso 0.50 1 d P . .
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'
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 Cu1 O2 175.9(11) . 4 ?
O2 Cu1 O1 90.5(6) . 2_755 ?
O2 Cu1 O1 88.7(6) 4 2_755 ?
O2 Cu1 O1 88.7(6) . 3_755 ?
O2 Cu1 O1 90.5(6) 4 3_755 ?
O1 Cu1 O1 158.8(8) 2_755 3_755 ?
O2 Cu1 O3 92.1(6) . . ?
O2 Cu1 O3 92.1(6) 4 . ?
O1 Cu1 O3 100.6(4) 2_755 . ?
O1 Cu1 O3 100.6(4) 3_755 . ?
O2 Cu1 Cu1 87.9(6) . 2_755 ?
O2 Cu1 Cu1 87.9(6) 4 2_755 ?
O1 Cu1 Cu1 79.4(4) 2_755 2_755 ?
O1 Cu1 Cu1 79.4(4) 3_755 2_755 ?
O3 Cu1 Cu1 180.0 . 2_755 ?
C11 O1 Cu1 122.7(11) . 2_755 ?
C11 O2 Cu1 115.8(13) . . ?
C2 C1 C9 120.2(17) . . ?
C2 C1 C1 122.8(17) . 2_745 ?
C9 C1 C1 117.0(18) . 2_745 ?
C1 C2 O4 116(2) . . ?
C1 C2 C3 121.0(19) . . ?
O4 C2 C3 123(2) . . ?
C4 C3 C2 121(2) . . ?
C3 C4 C10 121(3) . . ?
C6 C5 C10 118(2) . . ?
C7 C6 C5 121.8(17) . . ?
C7 C6 C11 120(2) . . ?
C5 C6 C11 119(2) . . ?
C6 C7 C8 120.5(18) . . ?
C9 C8 C7 120.1(18) . . ?
C8 C9 C10 120.7(16) . . ?
C8 C9 C1 123.8(17) . . ?
C10 C9 C1 115.5(17) . . ?
C4 C10 C5 120(2) . . ?
C4 C10 C9 121.7(19) . . ?
C5 C10 C9 118.4(19) . . ?
O2 C11 O1 127.3(14) . . ?
O2 C11 C6 117(2) . . ?
O1 C11 C6 115.7(18) . . ?
C12 O5 C12 101(10) . 4_536 ?
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
Cu1 O2 1.947(12) . ?
Cu1 O2 1.947(12) 4 ?
Cu1 O1 2.035(13) 2_755 ?
Cu1 O1 2.035(13) 3_755 ?
Cu1 O3 2.165(19) . ?
Cu1 Cu1 2.656(10) 2_755 ?
O1 C11 1.29(2) . ?
O1 Cu1 2.035(13) 2_755 ?
O2 C11 1.27(2) . ?
O4 C2 1.38(2) . ?
C1 C2 1.38(3) . ?
C1 C9 1.49(2) . ?
C1 C1 1.51(4) 2_745 ?
C2 C3 1.41(4) . ?
C3 C4 1.38(3) . ?
C4 C10 1.39(3) . ?
C5 C6 1.41(3) . ?
C5 C10 1.43(3) . ?
C6 C7 1.38(3) . ?
C6 C11 1.55(2) . ?
C7 C8 1.39(2) . ?
C8 C9 1.38(2) . ?
C9 C10 1.45(3) . ?
C12 O5 1.38(2) . ?
O5 C12 1.38(2) 4_536 ?
