#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/80/1508089.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_1508089
loop_
_publ_author_name
'Ma, Liqing'
'Falkowski, Joseph M.'
'Abney, Carter'
'Lin, Wenbin'
_publ_section_title
;
 A series of isoreticular chiral metal-organic frameworks as a tunable
 platform for asymmetric catalysis.
;
_journal_issue                   10
_journal_name_full               'Nature chemistry'
_journal_page_first              838
_journal_page_last               846
_journal_paper_doi               10.1038/nchem.738
_journal_volume                  2
_journal_year                    2010
_chemical_formula_sum            'C48 H26 Cu2 O12'
_chemical_formula_weight         921.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           98
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 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            8
_cell_length_a                   23.849(6)
_cell_length_b                   23.849(6)
_cell_length_c                   73.11(2)
_cell_measurement_reflns_used    2392
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.80
_cell_measurement_theta_min      2.58
_cell_volume                     41583(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            17765
_diffrn_reflns_theta_full        31.05
_diffrn_reflns_theta_max         31.05
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.9308
_exptl_absorpt_correction_T_min  0.8986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.058
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.021
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3258
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0521
_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)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                1943
_reflns_number_total             3258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.738-s5.cif
_cod_data_source_block           CMOF-3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        41582(19)
_cod_original_sg_symbol_H-M      I4122
_cod_database_code               1508089
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'-x+1/2, y, -z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'-x+1, y+1/2, -z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-y+1/2, -x+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
O4B O 0.0038(5) 0.9273(5) 0.15476(18) 0.189(4) Uani 1 1 d U
C2B C 0.0499(7) 0.9409(8) 0.1605(2) 0.180(7) Uani 1 1 d DU
C1A C 0.1315(4) 0.6423(4) 0.18306(11) 0.219(7) Uani 1 1 d GDU
C2A C 0.1578(3) 0.5943(5) 0.17652(14) 0.229(7) Uani 1 1 d GDU
H2A H 0.1911 0.5816 0.1820 0.275 Uiso 1 1 calc R
C3A C 0.1348(5) 0.5651(3) 0.16187(13) 0.207(6) Uani 1 1 d GDU
H3A H 0.1526 0.5326 0.1574 0.248 Uiso 1 1 calc R
C4A C 0.0856(5) 0.5839(4) 0.15377(10) 0.192(6) Uani 1 1 d GDU
C5A C 0.0593(3) 0.6318(5) 0.16031(12) 0.212(6) Uani 1 1 d GDU
H5A H 0.0260 0.6445 0.1548 0.254 Uiso 1 1 calc R
C6A C 0.0822(5) 0.6610(3) 0.17496(13) 0.198(6) Uani 1 1 d GDU
H6A H 0.0645 0.6935 0.1794 0.238 Uiso 1 1 calc R
Cu1 Cu 0.03996(10) 1.03757(9) 0.13565(2) 0.1719(9) Uani 1 1 d U
C7A C 0.1406(4) 0.8544(4) 0.20142(9) 0.200(7) Uani 1 1 d GDU
C8A C 0.1669(3) 0.8989(5) 0.19262(13) 0.228(7) Uani 1 1 d GDU
H8A H 0.2038 0.9087 0.1958 0.273 Uiso 1 1 calc R
C9A C 0.1386(5) 0.9288(3) 0.17916(12) 0.195(6) Uani 1 1 d GDU
H9A H 0.1564 0.9588 0.1732 0.233 Uiso 1 1 calc R
C10A C 0.0840(4) 0.9142(4) 0.17451(9) 0.177(6) Uani 1 1 d GDU
C11A C 0.0577(3) 0.8698(4) 0.18331(13) 0.179(5) Uani 1 1 d GDU
H11A H 0.0208 0.8599 0.1802 0.214 Uiso 1 1 calc R
C12A C 0.0860(4) 0.8399(3) 0.19677(12) 0.191(6) Uani 1 1 d GDU
H12A H 0.0682 0.8098 0.2027 0.229 Uiso 1 1 calc R
O1B O 0.0691(5) 0.5068(4) 0.13368(13) 0.214(4) Uani 1 1 d U
C13A C 0.1711(4) 0.8194(5) 0.21465(12) 0.216(6) Uani 1 1 d GDU
C14A C 0.1757(4) 0.7613(5) 0.21396(12) 0.202(6) Uani 1 1 d GDU
C15A C 0.2039(5) 0.7327(3) 0.22773(16) 0.211(7) Uani 1 1 d GDU
C16A C 0.2276(4) 0.7622(5) 0.24220(10) 0.184(5) Uani 1 1 d GDU
C17A C 0.2230(4) 0.8203(5) 0.24289(11) 0.250(9) Uani 1 1 d GDU
C18A C 0.1947(5) 0.8489(3) 0.22912(16) 0.252(8) Uani 1 1 d GDU
H18A H 0.1916 0.8881 0.2296 0.302 Uiso 1 1 calc R
O2B O 0.0045(5) 0.5740(4) 0.13266(14) 0.212(4) Uani 1 1 d U
O1S O 0.1022(3) 1.0997(3) 0.13517(9) 0.232(3) Uani 1 1 d U
C3N C 0.1566(6) 0.6730(6) 0.19854(17) 0.213(7) Uani 1 1 d DU
C2N C 0.1847(4) 0.6429(5) 0.21180(15) 0.239(8) Uani 1 1 d DU
H2N H 0.1878 0.6037 0.2112 0.286 Uiso 1 1 calc R
C1B C 0.0576(7) 0.5531(8) 0.1393(2) 0.201(8) Uani 1 1 d DU
C1N C 0.2082(5) 0.6730(5) 0.22611(16) 0.229(7) Uani 1 1 d DU
H1N H 0.2278 0.6532 0.2352 0.274 Uiso 1 1 calc R
C4N C 0.1515(7) 0.7311(5) 0.19956(16) 0.210(6) Uani 1 1 d DU
H4N H 0.1315 0.7504 0.1904 0.253 Uiso 1 1 calc R
O3B O 0.0764(4) 0.9882(4) 0.15319(13) 0.192(4) Uani 1 1 d U
O1A O 0.2477(6) 0.8476(3) 0.25670(13) 0.317(6) Uani 1 1 d DU
H1A H 0.2663 0.8251 0.2629 0.476 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
C2B O4B Cu1 128.2(13) . 10_464
O4B C2B O3B 119.4(14) . .
O4B C2B C10A 129.0(19) . .
O3B C2B C10A 111.6(15) . .
C2A C1A C6A 120.0 . .
C2A C1A C3N 119.4(10) . .
C6A C1A C3N 120.6(10) . .
C1A C2A C3A 120.0 . .
C2A C3A C4A 120.0 . .
C5A C4A C3A 120.0 . .
C5A C4A C1B 117.4(12) . .
C3A C4A C1B 122.5(12) . .
C6A C5A C4A 120.0 . .
C5A C6A C1A 120.0 . .
O1B Cu1 O2B 86.3(4) 6_565 13_454
O1B Cu1 O4B 167.6(5) 6_565 10_464
O2B Cu1 O4B 90.6(6) 13_454 10_464
O1B Cu1 O3B 89.4(4) 6_565 .
O2B Cu1 O3B 169.1(5) 13_454 .
O4B Cu1 O3B 91.5(5) 10_464 .
O1B Cu1 O1S 97.1(4) 6_565 .
O2B Cu1 O1S 93.4(4) 13_454 .
O4B Cu1 O1S 95.0(4) 10_464 .
O3B Cu1 O1S 97.0(4) . .
O1B Cu1 Cu1 83.3(4) 6_565 10_464
O2B Cu1 Cu1 84.7(3) 13_454 10_464
O4B Cu1 Cu1 84.5(3) 10_464 10_464
O3B Cu1 Cu1 84.9(3) . 10_464
O1S Cu1 Cu1 178.0(3) . 10_464
C8A C7A C12A 120.0 . .
C8A C7A C13A 121.0(9) . .
C12A C7A C13A 118.8(9) . .
C9A C8A C7A 120.0 . .
C8A C9A C10A 120.0 . .
C11A C10A C9A 120.0 . .
C11A C10A C2B 114.1(12) . .
C9A C10A C2B 125.9(12) . .
C10A C11A C12A 120.0 . .
C11A C12A C7A 120.0 . .
C1B O1B Cu1 132.7(14) . 6_565
C14A C13A C18A 120.0 . .
C14A C13A C7A 125.6(10) . .
C18A C13A C7A 114.4(10) . .
C13A C14A C15A 120.0 . .
C13A C14A C4N 120.5(11) . .
C15A C14A C4N 119.5(11) . .
C16A C15A C14A 120.0 . .
C16A C15A C1N 122.5(11) . .
C14A C15A C1N 117.5(11) . .
C15A C16A C17A 120.0 . .
C15A C16A C16A 118.7(10) . 7_455
C17A C16A C16A 121.2(9) . 7_455
O1A C17A C18A 121.5(11) . .
O1A C17A C16A 118.5(11) . .
C18A C17A C16A 120.0 . .
C17A C18A C13A 120.0 . .
C1B O2B Cu1 124.3(10) . 13_444
C2N C3N C4N 121.4(13) . .
C2N C3N C1A 118.5(13) . .
C4N C3N C1A 120.0(13) . .
C3N C2N C1N 117.3(13) . .
O1B C1B O2B 113.6(13) . .
O1B C1B C4A 127(2) . .
O2B C1B C4A 118.2(16) . .
C2N C1N C15A 123.2(12) . .
C3N C4N C14A 121.1(12) . .
C2B O3B Cu1 122.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4B C2B 1.220(17) .
O4B Cu1 1.934(10) 10_464
C2B O3B 1.400(18) .
C2B C10A 1.455(13) .
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C1A C3N 1.475(11) .
C2A C3A 1.3900 .
C3A C4A 1.3900 .
C4A C5A 1.3900 .
C4A C1B 1.452(12) .
C5A C6A 1.3900 .
Cu1 O1B 1.897(10) 6_565
Cu1 O2B 1.916(10) 13_454
Cu1 O4B 1.933(10) 10_464
Cu1 O3B 1.946(9) .
Cu1 O1S 2.098(6) .
Cu1 Cu1 2.616(3) 10_464
C7A C8A 1.3900 .
C7A C12A 1.3900 .
C7A C13A 1.471(7) .
C8A C9A 1.3900 .
C9A C10A 1.3900 .
C10A C11A 1.3900 .
C11A C12A 1.3900 .
O1B C1B 1.208(17) .
O1B Cu1 1.897(10) 6_565
C13A C14A 1.3900 .
C13A C18A 1.3900 .
C14A C15A 1.3900 .
C14A C4N 1.399(10) .
C15A C16A 1.3900 .
C15A C1N 1.434(10) .
C16A C17A 1.3900 .
C16A C16A 1.634(11) 7_455
C17A O1A 1.338(8) .
C17A C18A 1.3900 .
O2B C1B 1.443(19) .
O2B Cu1 1.916(10) 13_444
C3N C2N 1.380(11) .
C3N C4N 1.394(12) .
C2N C1N 1.386(10) .
