#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:41:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180273 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/59/7115905.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_7115905
loop_
_publ_author_name
'Ivan Burneo'
'Kyriakos C. Stylianou'
'Inhar Imaz'
'Daniel Maspoch'
_publ_section_title
;
 The influence of the enantiomeric ratio of an organic ligand on the
 structure and chirality of metal-organic frameworks
;
_journal_name_full               Chem.Commun.
_journal_page_first              13829
_journal_paper_doi               10.1039/C4cc06190J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         '(C21 H15 Cu3 N3 O18), 12.75(O)'
_chemical_formula_sum            'C21 H15 Cu3 N3 O30.75'
_chemical_formula_weight         991.99
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           196
_space_group_name_Hall           'F 2 2 3'
_space_group_name_H-M_alt        'F 2 3'
_symmetry_space_group_name_Hall  'F 2 2 3'
_symmetry_space_group_name_H-M   'F 2 3'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            32
_cell_length_a                   34.172(5)
_cell_length_b                   34.172(5)
_cell_length_c                   34.172(5)
_cell_measurement_temperature    293(2)
_cell_volume                     39904(10)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            140953
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.064
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       octahedra
_exptl_crystal_F_000             4520
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_refine_diff_density_max         2.270
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.230
_refine_ls_abs_structure_details
;
 Flack x determined using 2609 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.022(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.323
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         6832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.323
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2770
_refine_ls_wR_factor_ref         0.2926
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6042
_reflns_number_total             6832
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc06190j2.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        39904(18)
_cod_database_code               7115905
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'z, x, y'
'y, z, x'
'-z, -x, y'
'-y, z, -x'
'z, -x, -y'
'-y, -z, x'
'-z, x, -y'
'y, -z, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-z, -x+1/2, y+1/2'
'-y, z+1/2, -x+1/2'
'z, -x+1/2, -y+1/2'
'-y, -z+1/2, x+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y, -z+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-z+1/2, -x, y+1/2'
'-y+1/2, z, -x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, -z, x+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, -x'
'z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, x'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.2500 0.7500 0.95473(5) 0.0142(4) Uani 1 2 d S T P
Cu2 Cu 0.28920(7) 1.0000 1.0000 0.0140(5) Uani 1 2 d S T P
Cu3 Cu 0.2500 0.7500 1.03162(4) 0.0130(4) Uani 1 2 d S T P
Cu4 Cu 0.21095(7) 1.0000 1.0000 0.0147(5) Uani 1 2 d S T P
O6W O 0.0475(2) 0.9525(2) 0.9525(2) 0.029(3) Uani 1 3 d S T P
O1 O 0.1463(3) 0.8622(2) 0.9872(2) 0.0238(17) Uani 1 1 d . . .
O4 O 0.1950(2) 0.7661(2) 1.0259(2) 0.0203(15) Uani 1 1 d . . .
C9 C 0.4001(3) 0.8577(3) 0.9125(3) 0.016(2) Uani 1 1 d . . .
H78 H 0.4070 0.8363 0.9277 0.02(3) Uiso 1 1 calc R . .
O1W O 0.2500 0.7500 0.8917(4) 0.055(4) Uani 1 2 d S T P
C5 C 0.1172(3) 0.7432(3) 0.9918(3) 0.021(2) Uani 1 1 d . . .
H5A H 0.1228 0.7304 0.9671 0.02(3) Uiso 1 1 calc R . .
H5B H 0.1284 0.7274 1.0125 0.02(3) Uiso 1 1 calc R . .
O2W O 0.2500 0.7500 1.0935(3) 0.041(3) Uani 1 2 d S T P
N2 N 0.3062(2) 0.8745(2) 0.9585(3) 0.0188(18) Uani 1 1 d . . .
O8 O 0.2136(2) 0.9444(2) 0.9912(2) 0.0221(16) Uani 1 1 d . . .
C8 C 0.3672(3) 0.8799(3) 0.9227(3) 0.018(2) Uani 1 1 d . . .
C1 C 0.1205(3) 0.8677(3) 0.9227(3) 0.0154(19) Uani 1 1 d . . .
O9 O 0.2662(2) 0.8047(2) 1.0251(2) 0.0215(16) Uani 1 1 d . . .
C3 C 0.1317(3) 0.8453(3) 0.9581(3) 0.0158(19) Uani 1 1 d . . .
N1 N 0.1254(2) 0.8065(2) 0.9580(3) 0.0170(17) Uani 1 1 d . . .
H1N H 0.1146 0.7954 0.9381 0.0300 Uiso 1 1 calc R U .
C4 C 0.1370(3) 0.7835(3) 0.9920(3) 0.0153(19) Uani 1 1 d . . .
H4 H 0.1296 0.7976 1.0159 0.02(3) Uiso 1 1 calc R . .
C12 C 0.2434(3) 0.8827(3) 0.9921(3) 0.019(2) Uani 1 1 d . . .
C2 C 0.0875(3) 0.8574(3) 0.9001(3) 0.0149(19) Uani 1 1 d . . .
H2 H 0.0726 0.8357 0.9069 0.04(4) Uiso 1 1 calc R . .
C7 C 0.1810(3) 0.7755(3) 0.9926(3) 0.019(2) Uani 1 1 d . . .
O6 O 0.3621(2) 0.8542(2) 0.9874(2) 0.0240(17) Uani 1 1 d . . .
O3W O 0.1505(4) 1.0000 1.0000 0.074(7) Uani 1 2 d S T P
C14 C 0.2755(3) 0.8186(3) 0.9927(3) 0.0174(19) Uani 1 1 d . . .
O4W O 0.3488(4) 1.0000 1.0000 0.075(7) Uani 1 2 d S T P
C13 C 0.2455(3) 0.9264(3) 0.9970(3) 0.019(2) Uani 1 1 d . . .
C10 C 0.3453(3) 0.8685(3) 0.9583(3) 0.017(2) Uani 1 1 d . . .
O10 O 0.2758(2) 0.8007(2) 0.9607(2) 0.0189(14) Uani 1 1 d . . .
C6 C 0.0735(3) 0.7454(4) 0.9972(3) 0.020(2) Uani 1 1 d . . .
O3 O 0.0560(2) 0.7136(2) 0.9911(2) 0.0221(16) Uani 1 1 d . . .
O5 O 0.19921(19) 0.7758(2) 0.9605(2) 0.0182(14) Uani 1 1 d . . .
O7 O 0.2770(2) 0.9421(2) 1.0073(2) 0.0207(16) Uani 1 1 d . . .
O5W O 0.5000 0.0000 0.0000 0.022(6) Uani 1 12 d S T P
O12W O 0.0000 1.0000 1.0000 0.023(6) Uani 1 12 d S T P
O7W O 0.2498(4) 0.8921(3) 0.8924(3) 0.058(3) Uani 1 1 d . . .
O8W O 0.4256(4) 0.9256(4) 1.0744(4) 0.051(5) Uani 1 3 d S T P
O9W O 0.0744(4) 0.9256(4) 1.0744(4) 0.051(5) Uani 1 3 d S T P
O10W O 0.1071(2) 0.9336(2) 1.0017(3) 0.0286(18) Uani 1 1 d . . .
O11W O 0.4330(2) 0.8926(2) 1.0022(3) 0.0286(18) Uani 1 1 d . . .
C11 C 0.2833(3) 0.8625(3) 0.9920(3) 0.017(2) Uani 1 1 d . . .
O2 O 0.0580(2) 0.7770(2) 1.0075(2) 0.0224(16) Uani 1 1 d . . .
O13W O 0.4525(3) 0.9525(3) 0.9525(3) 0.031(3) Uani 1 3 d S T P
O14W O 0.1186(5) 0.8814(5) 1.1186(5) 0.082(7) Uani 1 3 d S T P
O15W O 0.3813(6) 0.8813(6) 1.1187(6) 0.153(17) Uani 1 3 d S T P
O16W O 0.3546(5) 0.8335(5) 1.0658(5) 0.090(5) Uani 1 1 d . . .
O17W O 0.1663(6) 0.8549(4) 1.0647(5) 0.095(6) Uani 1 1 d . . .
O18W O 0.1850(6) 0.8150(6) 1.1850(6) 0.114(11) Uani 1 3 d S T P
O19W O 0.2868(7) 0.8217(8) 1.1105(6) 0.140(9) Uani 1 1 d . . .
H2N H 0.2954 0.8840 0.9377 0.04(4) Uiso 1 1 d . . .
H36A H 0.2300 0.8776 0.9669 0.0421(4) Uiso 1 1 d . . .
H36B H 0.2270 0.8718 1.0123 0.0228 Uiso 1 1 d . U .
H100 H 0.2977 0.8698 1.0155 0.01(3) 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
O10 Cu1 O10 168.0(4) 38_565 .
O10 Cu1 O5 89.5(3) 38_565 38_565
O10 Cu1 O5 89.3(3) . 38_565
O10 Cu1 O5 89.3(3) 38_565 .
O10 Cu1 O5 89.5(3) . .
O5 Cu1 O5 168.4(4) 38_565 .
O10 Cu1 O1W 96.0(2) 38_565 .
O10 Cu1 O1W 96.0(2) . .
O5 Cu1 O1W 95.8(2) 38_565 .
O5 Cu1 O1W 95.8(2) . .
O10 Cu1 Cu3 84.0(2) 38_565 .
O10 Cu1 Cu3 84.0(2) . .
O5 Cu1 Cu3 84.2(2) 38_565 .
O5 Cu1 Cu3 84.2(2) . .
O1W Cu1 Cu3 180.0 . .
O3 Cu2 O3 174.4(5) 8_656 10_676
O3 Cu2 O7 91.2(3) 8_656 3_577
O3 Cu2 O7 87.7(3) 10_676 3_577
O3 Cu2 O7 87.7(3) 8_656 .
O3 Cu2 O7 91.2(3) 10_676 .
O7 Cu2 O7 156.3(4) 3_577 .
O3 Cu2 O4W 92.8(2) 8_656 .
O3 Cu2 O4W 92.8(2) 10_676 .
O7 Cu2 O4W 101.8(2) 3_577 .
O7 Cu2 O4W 101.8(2) . .
O3 Cu2 Cu4 87.2(2) 8_656 .
O3 Cu2 Cu4 87.2(2) 10_676 .
O7 Cu2 Cu4 78.2(2) 3_577 .
O7 Cu2 Cu4 78.2(2) . .
O4W Cu2 Cu4 180.0 . .
O9 Cu3 O9 167.0(4) 38_565 .
O9 Cu3 O4 89.1(3) 38_565 .
O9 Cu3 O4 89.6(3) . .
O9 Cu3 O4 89.6(3) 38_565 38_565
O9 Cu3 O4 89.1(3) . 38_565
O4 Cu3 O4 168.6(4) . 38_565
O9 Cu3 O2W 96.5(2) 38_565 .
O9 Cu3 O2W 96.5(2) . .
O4 Cu3 O2W 95.7(2) . .
O4 Cu3 O2W 95.7(2) 38_565 .
O9 Cu3 Cu1 83.5(2) 38_565 .
O9 Cu3 Cu1 83.5(2) . .
O4 Cu3 Cu1 84.3(2) . .
O4 Cu3 Cu1 84.3(2) 38_565 .
O2W Cu3 Cu1 180.0 . .
O8 Cu4 O8 174.6(5) 3_577 .
O8 Cu4 O2 87.8(3) 3_577 10_676
O8 Cu4 O2 91.1(3) . 10_676
O8 Cu4 O2 91.1(3) 3_577 8_656
O8 Cu4 O2 87.8(3) . 8_656
O2 Cu4 O2 156.7(4) 10_676 8_656
O8 Cu4 O3W 92.7(2) 3_577 .
O8 Cu4 O3W 92.7(2) . .
O2 Cu4 O3W 101.7(2) 10_676 .
O2 Cu4 O3W 101.7(2) 8_656 .
O8 Cu4 Cu2 87.3(2) 3_577 .
O8 Cu4 Cu2 87.3(2) . .
O2 Cu4 Cu2 78.3(2) 10_676 .
O2 Cu4 Cu2 78.3(2) 8_656 .
O3W Cu4 Cu2 180.0 . .
C7 O4 Cu3 121.2(7) . .
C8 C9 C8 121.3(11) 41_455 .
C6 C5 C4 113.1(8) . .
C10 N2 C11 119.6(9) . .
C13 O8 Cu4 119.6(7) . .
C9 C8 C9 118.7(11) 30_455 .
C9 C8 C10 123.3(10) 30_455 .
C9 C8 C10 117.9(9) . .
C2 C1 C2 119.9(10) 8_656 .
C2 C1 C3 118.5(9) 8_656 .
C2 C1 C3 121.6(10) . .
C14 O9 Cu3 122.3(7) . .
O1 C3 N1 121.4(9) . .
O1 C3 C1 121.0(9) . .
N1 C3 C1 117.7(9) . .
C3 N1 C4 119.0(8) . .
N1 C4 C7 112.0(8) . .
N1 C4 C5 111.0(8) . .
C7 C4 C5 105.8(7) . .
C13 C12 C11 114.0(8) . .
C1 C2 C1 120.1(10) 7_665 .
O5 C7 O4 126.3(9) . .
O5 C7 C4 118.3(10) . .
O4 C7 C4 115.2(9) . .
O9 C14 O10 126.3(9) . .
O9 C14 C11 115.7(9) . .
O10 C14 C11 117.7(9) . .
O7 C13 O8 125.1(9) . .
O7 C13 C12 119.9(9) . .
O8 C13 C12 114.9(10) . .
O6 C10 N2 120.8(9) . .
O6 C10 C8 121.7(9) . .
N2 C10 C8 117.5(9) . .
C14 O10 Cu1 121.3(7) . .
O2 C6 O3 126.3(9) . .
O2 C6 C5 119.6(9) . .
O3 C6 C5 114.1(10) . .
C6 O3 Cu2 119.0(7) . 7_665
C7 O5 Cu1 121.5(7) . .
C13 O7 Cu2 124.0(7) . .
N2 C11 C14 112.7(8) . .
N2 C11 C12 110.9(9) . .
C14 C11 C12 106.8(8) . .
C6 O2 Cu4 123.3(7) . 7_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O10 1.955(7) 38_565
Cu1 O10 1.955(7) .
Cu1 O5 1.957(7) 38_565
Cu1 O5 1.957(7) .
Cu1 O1W 2.153(12) .
Cu1 Cu3 2.627(2) .
Cu2 O3 1.941(8) 8_656
Cu2 O3 1.941(8) 10_676
Cu2 O7 2.036(7) 3_577
Cu2 O7 2.036(7) .
Cu2 O4W 2.035(15) .
Cu2 Cu4 2.674(2) .
Cu3 O9 1.963(7) 38_565
Cu3 O9 1.963(7) .
Cu3 O4 1.967(7) .
Cu3 O4 1.967(7) 38_565
Cu3 O2W 2.115(11) .
Cu4 O8 1.927(8) 3_577
Cu4 O8 1.927(7) .
Cu4 O2 2.042(7) 10_676
Cu4 O2 2.042(7) 8_656
Cu4 O3W 2.067(14) .
O1 C3 1.253(13) .
O4 C7 1.277(13) .
C9 C8 1.393(14) 41_455
C9 C8 1.400(15) .
C5 C6 1.508(13) .
C5 C4 1.535(12) .
N2 C10 1.353(12) .
N2 C11 1.446(14) .
O8 C13 1.268(14) .
C8 C9 1.393(14) 30_455
C8 C10 1.481(14) .
C1 C2 1.384(15) 8_656
C1 C2 1.412(14) .
C1 C3 1.483(14) .
O9 C14 1.247(13) .
C3 N1 1.344(12) .
N1 C4 1.458(13) .
C4 C7 1.528(14) .
C12 C13 1.505(13) .
C12 C11 1.526(12) .
C2 C1 1.384(14) 7_665
C7 O5 1.260(13) .
O6 C10 1.247(13) .
C14 O10 1.253(13) .
C14 C11 1.524(13) .
C13 O7 1.252(14) .
C6 O2 1.253(14) .
C6 O3 1.256(14) .
O3 Cu2 1.941(8) 7_665
O2 Cu4 2.042(7) 7_665
