#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:06:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180123 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/21/7102126.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_7102126
loop_
_publ_author_name
'Luo, Feng'
'Zheng, Ji-min'
'Batten, Stuart R'
_publ_section_title
;
 Unprecedented (3,4)-connected metal-organic frameworks (MOFs) with
 3-fold interpenetration and considerable solvent-accessible void
 space.
;
_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3744
_journal_page_last               3746
_journal_paper_doi               10.1039/b706177c
_journal_year                    2007
_chemical_formula_sum            'C72 H48 Cu3 N12 O23'
_chemical_formula_weight         1639.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   18.604(3)
_cell_length_b                   18.604(3)
_cell_length_c                   19.756(4)
_cell_measurement_reflns_used    13310
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.09
_cell_volume                     5921.7(17)
_computing_cell_refinement       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_data_collection       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_data_reduction        'CrystalStructure(Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'rigaku r-axis rapid IP area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18919
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.9631
_exptl_absorpt_correction_T_min  0.9265
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2505
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3010
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0540
_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)+(0.1119P)²+4.9780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1745
_reflns_number_gt                2311
_reflns_number_total             3010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706177c.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' 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      R-3
_cod_database_code               7102126
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.4004(2) 0.55666(19) 0.00059(16) 0.0299(7) Uani 1 1 d . . .
C2 C 0.36564(19) 0.61358(18) -0.00279(17) 0.0285(6) Uani 1 1 d . . .
C3 C 0.28033(19) 0.58118(19) -0.00290(17) 0.0307(7) Uani 1 1 d . . .
H3 H 0.2448 0.5240 -0.0031 0.037 Uiso 1 1 calc R . .
C4 C 0.5238(3) 0.5482(3) 0.1440(2) 0.0616(13) Uani 1 1 d . . .
H4 H 0.5556 0.6013 0.1262 0.074 Uiso 1 1 calc R . .
C5 C 0.5158(3) 0.5393(3) 0.2134(2) 0.0681(15) Uani 1 1 d . . .
H5 H 0.5415 0.5857 0.2413 0.097(19) Uiso 1 1 calc R . .
C6 C 0.4699(2) 0.4619(2) 0.24086(18) 0.0407(8) Uani 1 1 d . . .
C7 C 0.4337(3) 0.3965(3) 0.19655(19) 0.0548(11) Uani 1 1 d . . .
H7 H 0.4019 0.3427 0.2129 0.078(16) Uiso 1 1 calc R . .
C8 C 0.4444(3) 0.4104(2) 0.12816(19) 0.0514(10) Uani 1 1 d . . .
H8 H 0.4194 0.3652 0.0989 0.079(16) Uiso 1 1 calc R . .
C9 C 0.4559(3) 0.4418(2) 0.31541(18) 0.0474(9) Uani 1 1 d . . .
C10 C 0.4949(2) 0.5002(2) 0.42956(19) 0.0380(8) Uani 1 1 d . . .
C11 C 0.5091(3) 0.5687(2) 0.46648(19) 0.0483(9) Uani 1 1 d . . .
H11 H 0.5154 0.6156 0.4442 0.079(16) Uiso 1 1 calc R . .
C12 C 0.4858(3) 0.4310(3) 0.46379(19) 0.0488(10) Uani 1 1 d . . .
H12 H 0.4762 0.3842 0.4396 0.080(16) Uiso 1 1 calc R . .
Cu1 Cu 0.5000 0.5000 0.0000 0.0270(2) Uani 1 2 d S . .
H2 H 0.514(4) 0.559(3) 0.341(3) 0.09(2) Uiso 1 1 d D . .
N1 N 0.48894(18) 0.48584(17) 0.10218(15) 0.0337(6) Uani 1 1 d . . .
N2 N 0.4944(2) 0.5059(2) 0.35835(17) 0.0437(8) Uani 1 1 d D . .
O1 O 0.35405(15) 0.48028(14) -0.00062(13) 0.0388(6) Uani 1 1 d . . .
O2 O 0.47928(13) 0.59172(14) 0.00489(11) 0.0322(5) Uani 1 1 d . . .
O3 O 0.4114(3) 0.3702(2) 0.33325(16) 0.0926(15) Uani 1 1 d . . .
O4 O 0.3333 0.6667 0.1667 0.188(9) Uani 1 6 d S A 1
O5 O 0.3333 0.6667 0.8022(18) 0.204(13) Uani 0.50 3 d SP B 1
O4' O 0.316(3) 0.745(2) 0.1664(7) 0.153(9) Uani 0.33 1 d P . 2
O5' O 0.3614(15) 0.7526(14) 0.8038(16) 0.095(9) Uani 0.17 1 d P C 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'
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
O1 C1 O2 123.3(3) . .
O1 C1 C2 120.8(3) . .
O2 C1 C2 115.8(3) . .
O1 C1 Cu1 76.03(18) . .
O2 C1 Cu1 47.45(14) . .
C2 C1 Cu1 162.8(2) . .
C3 C2 C3 120.1(3) . 2_665
C3 C2 C1 119.9(3) . .
C3 C2 C1 119.9(3) 2_665 .
C2 C3 C2 119.9(3) . 3_565
C2 C3 H3 120.0 . .
C2 C3 H3 120.0 3_565 .
N1 C4 C5 123.2(4) . .
N1 C4 H4 118.4 . .
C5 C4 H4 118.4 . .
C6 C5 C4 119.5(4) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C5 C6 C7 116.9(4) . .
C5 C6 C9 126.0(3) . .
C7 C6 C9 117.1(3) . .
C6 C7 C8 120.1(4) . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
N1 C8 C7 122.4(3) . .
N1 C8 H8 118.8 . .
C7 C8 H8 118.8 . .
O3 C9 N2 123.9(3) . .
O3 C9 C6 119.5(3) . .
N2 C9 C6 116.6(3) . .
C11 C10 C12 118.6(4) . .
C11 C10 N2 117.7(3) . .
C12 C10 N2 123.6(3) . .
C10 C11 C12 120.9(4) . 10_666
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 10_666 .
C11 C12 C10 120.5(4) 10_666 .
C11 C12 H12 119.7 10_666 .
C10 C12 H12 119.7 . .
O2 Cu1 O2 180.0 . 10_665
O2 Cu1 N1 89.26(10) . 10_665
O2 Cu1 N1 90.74(10) 10_665 10_665
O2 Cu1 N1 90.74(10) . .
O2 Cu1 N1 89.26(10) 10_665 .
N1 Cu1 N1 180.00(18) 10_665 .
O2 Cu1 C1 29.15(10) . .
O2 Cu1 C1 150.85(10) 10_665 .
N1 Cu1 C1 89.90(10) 10_665 .
N1 Cu1 C1 90.10(10) . .
O2 Cu1 C1 150.85(10) . 10_665
O2 Cu1 C1 29.15(10) 10_665 10_665
N1 Cu1 C1 90.10(10) 10_665 10_665
N1 Cu1 C1 89.90(10) . 10_665
C1 Cu1 C1 180.0 . 10_665
C4 N1 C8 117.8(3) . .
C4 N1 Cu1 122.7(3) . .
C8 N1 Cu1 119.4(2) . .
C9 N2 C10 125.8(3) . .
C9 N2 H2 117(4) . .
C10 N2 H2 116(4) . .
C1 O2 Cu1 103.40(19) . .
O4' O4' O4' 120.00(3) 14_455 15
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.240(4) .
C1 O2 1.276(4) .
C1 C2 1.493(4) .
C1 Cu1 2.549(3) .
C2 C3 1.388(4) .
C2 C3 1.392(4) 2_665
C3 C2 1.392(4) 3_565
C3 H3 0.9300 .
C4 N1 1.302(5) .
C4 C5 1.381(6) .
C4 H4 0.9300 .
C5 C6 1.367(6) .
C5 H5 0.9300 .
C6 C7 1.371(5) .
C6 C9 1.510(5) .
C7 C8 1.371(5) .
C7 H7 0.9300 .
C8 N1 1.325(5) .
C8 H8 0.9300 .
C9 O3 1.217(5) .
C9 N2 1.341(5) .
C10 C11 1.376(5) .
C10 C12 1.386(5) .
C10 N2 1.411(5) .
C11 C12 1.381(5) 10_666
C11 H11 0.9300 .
C12 C11 1.381(5) 10_666
C12 H12 0.9300 .
Cu1 O2 1.931(2) .
Cu1 O2 1.931(2) 10_665
Cu1 N1 2.033(3) 10_665
Cu1 N1 2.033(3) .
Cu1 C1 2.549(3) 10_665
N2 H2 0.93(5) .
O4' O4' 1.65(2) 14_455
O4' O4' 1.65(2) 15
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_4
O1 C1 C2 C3 4.2(5) . .
O2 C1 C2 C3 -175.6(3) . .
Cu1 C1 C2 C3 172.1(6) . .
O1 C1 C2 C3 -178.5(3) . 2_665
O2 C1 C2 C3 1.6(5) . 2_665
Cu1 C1 C2 C3 -10.6(10) . 2_665
C3 C2 C3 C2 -0.3(7) 2_665 3_565
C1 C2 C3 C2 176.9(2) . 3_565
N1 C4 C5 C6 0.5(9) . .
C4 C5 C6 C7 -0.1(7) . .
C4 C5 C6 C9 179.4(5) . .
C5 C6 C7 C8 0.0(7) . .
C9 C6 C7 C8 -179.6(4) . .
C6 C7 C8 N1 -0.1(7) . .
C5 C6 C9 O3 177.7(5) . .
C7 C6 C9 O3 -2.7(7) . .
C5 C6 C9 N2 -2.2(7) . .
C7 C6 C9 N2 177.3(4) . .
C12 C10 C11 C12 0.0(7) . 10_666
N2 C10 C11 C12 -177.1(4) . 10_666
C11 C10 C12 C11 0.0(7) . 10_666
N2 C10 C12 C11 176.9(4) . 10_666
O1 C1 Cu1 O2 -175.7(3) . .
C2 C1 Cu1 O2 15.0(7) . .
O1 C1 Cu1 O2 4.3(3) . 10_665
O2 C1 Cu1 O2 180.0 . 10_665
C2 C1 Cu1 O2 -165.0(7) . 10_665
O1 C1 Cu1 N1 95.7(2) . 10_665
O2 C1 Cu1 N1 -88.7(2) . 10_665
C2 C1 Cu1 N1 -73.7(8) . 10_665
O1 C1 Cu1 N1 -84.3(2) . .
O2 C1 Cu1 N1 91.3(2) . .
C2 C1 Cu1 N1 106.3(8) . .
O1 C1 Cu1 C1 -91(58) . 10_665
O2 C1 Cu1 C1 85(58) . 10_665
C2 C1 Cu1 C1 100(58) . 10_665
C5 C4 N1 C8 -0.6(7) . .
C5 C4 N1 Cu1 179.2(4) . .
C7 C8 N1 C4 0.4(7) . .
C7 C8 N1 Cu1 -179.4(4) . .
O2 Cu1 N1 C4 -44.9(4) . .
O2 Cu1 N1 C4 135.1(4) 10_665 .
N1 Cu1 N1 C4 -74(100) 10_665 .
C1 Cu1 N1 C4 -74.1(4) . .
C1 Cu1 N1 C4 105.9(4) 10_665 .
O2 Cu1 N1 C8 134.9(3) . .
O2 Cu1 N1 C8 -45.1(3) 10_665 .
N1 Cu1 N1 C8 106(100) 10_665 .
C1 Cu1 N1 C8 105.7(3) . .
C1 Cu1 N1 C8 -74.3(3) 10_665 .
O3 C9 N2 C10 5.2(7) . .
C6 C9 N2 C10 -174.9(3) . .
C11 C10 N2 C9 -156.2(4) . .
C12 C10 N2 C9 26.9(6) . .
O1 C1 O2 Cu1 5.1(4) . .
C2 C1 O2 Cu1 -175.1(2) . .
O2 Cu1 O2 C1 -89(58) 10_665 .
N1 Cu1 O2 C1 91.1(2) 10_665 .
N1 Cu1 O2 C1 -88.9(2) . .
C1 Cu1 O2 C1 180.0 10_665 .
