#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:59:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180021 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/15/7031585.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_7031585
loop_
_publ_author_name
'Wang, Kai'
'Zou, Hua-Hong'
'Chen, Zi-Lu'
'Zhang, Zhong'
'Sun, Wei-Yin'
'Liang, Fu-Pei'
_publ_section_title
;
 A series of 3D metal organic frameworks based on [24-MC-6] metallacrown
 clusters: structure, magnetic and luminescence properties.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12989
_journal_paper_doi               10.1039/c4dt01593b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         '0.13(C384 H192 O240 Zn48), 7(O)'
_chemical_formula_sum            'C48 H24 O37 Zn6'
_chemical_formula_weight         1585.08
_chemical_name_systematic        'Bruker APEX-II CCD'
_space_group_crystal_system      cubic
_space_group_IT_number           206
_space_group_name_Hall           '-I 2b 2c 3'
_space_group_name_H-M_alt        'I a -3'
_symmetry_Int_Tables_number      206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_atom_sites_solution_primary     direct
_audit_creation_date             2014-04-16
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.283(5)
_cell_length_b                   22.283(5)
_cell_length_c                   22.283(5)
_cell_measurement_reflns_used    643
_cell_measurement_temperature    160.15
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.24
_cell_volume                     11064(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      160.15
_diffrn_measured_fraction_theta_full 0.9842
_diffrn_measured_fraction_theta_max 0.9842
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.1057
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6269
_diffrn_reflns_theta_full        25.1094
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.83
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.671
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.9030
_exptl_crystal_description       block
_exptl_crystal_F_000             6322.9642
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.0991
_refine_diff_density_min         -1.1357
_refine_diff_density_rms         0.2859
_refine_ls_d_res_high            0.8374
_refine_ls_d_res_low             11.1414
_refine_ls_goodness_of_fit_ref   1.0098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    7
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1622
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      0.9984
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0339P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              26
_reflns_limit_k_min              2
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                1130
_reflns_number_total             1622
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c4dt01593b2.cif
_cod_data_source_block           AA
_cod_depositor_comments
'Adding full bibliography for 7031582--7031585.cif.'
_cod_database_code               7031585
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C1, O1, C1, O2, C7, O5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C1 \\sim O1 \\sim C1 \\sim O2 \\sim C7 \\sim O5: within 1.7A with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O1) = Uanis(O2)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H2), C3(H3), C5(H1)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 -y,-z+1/2,x
5 z,-x,-y+1/2
6 -y+1/2,z,-x
7 -z,-x+1/2,y
8 -z+1/2,x,-y
9 y,-z,-x+1/2
10 x,-y,-z+1/2
11 -x+1/2,y,-z
12 -x,-y+1/2,z
13 -x,-y,-z
14 -z,-x,-y
15 -y,-z,-x
16 y,z-1/2,-x
17 -z,x,y-1/2
18 y-1/2,-z,x
19 z,x-1/2,-y
20 z-1/2,-x,y
21 -y,z,x-1/2
22 -x,y,z-1/2
23 x-1/2,-y,z
24 x,y-1/2,-z
25 x+1/2,y+1/2,z+1/2
26 z+1/2,x+1/2,y+1/2
27 y+1/2,z+1/2,x+1/2
28 -y+1/2,-z+1,x+1/2
29 z+1/2,-x+1/2,-y+1
30 -y+1,z+1/2,-x+1/2
31 -z+1/2,-x+1,y+1/2
32 -z+1,x+1/2,-y+1/2
33 y+1/2,-z+1/2,-x+1
34 x+1/2,-y+1/2,-z+1
35 -x+1,y+1/2,-z+1/2
36 -x+1/2,-y+1,z+1/2
37 -x+1/2,-y+1/2,-z+1/2
38 -z+1/2,-x+1/2,-y+1/2
39 -y+1/2,-z+1/2,-x+1/2
40 y+1/2,z,-x+1/2
41 -z+1/2,x+1/2,y
42 y,-z+1/2,x+1/2
43 z+1/2,x,-y+1/2
44 z,-x+1/2,y+1/2
45 -y+1/2,z+1/2,x
46 -x+1/2,y+1/2,z
47 x,-y+1/2,z+1/2
48 x+1/2,y,-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_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.31249(3) 0.37781(3) 0.75797(3) 0.0054(2) Uani 1.000000 1 . . .
O1 O 0.30980(15) 0.32138(14) 0.68376(15) 0.0072(6) Uani 1.000000 1 . U .
O3 O 0.31280(18) 0.44199(17) 0.68260(18) 0.0093(9) Uani 1.000000 1 . . .
O5 O 0.24186(16) 0.59766(15) 0.61321(16) 0.0100(8) Uani 1.000000 1 . U .
O2 O 0.25324(15) 0.27880(15) 0.61359(15) 0.0072(6) Uani 1.000000 1 . U .
O4 O 0.30678(15) 0.55409(14) 0.67766(15) 0.0075(8) Uani 1.000000 1 . . .
C1 C 0.2723(2) 0.3240(2) 0.6399(2) 0.0063(10) Uani 1.000000 1 . U .
C7 C 0.2670(2) 0.5532(2) 0.6354(2) 0.0095(12) Uani 1.000000 1 . U .
C8 C 0.2710(2) 0.4393(2) 0.6377(2) 0.0083(12) Uani 1.000000 1 . . .
C2 C 0.2508(2) 0.3837(2) 0.6172(2) 0.0070(12) Uani 1.000000 1 . . .
C4 C 0.1843(3) 0.4347(3) 0.5470(3) 0.0199(15) Uani 1.000000 1 . . .
H2 H 0.1550(3) 0.4329(3) 0.5161(3) 0.0239(18) Uiso 1.000000 1 R . .
C3 C 0.2074(2) 0.3827(2) 0.5714(2) 0.0107(13) Uani 1.000000 1 . . .
H3 H 0.1935(2) 0.3451(2) 0.5569(2) 0.0128(15) Uiso 1.000000 1 R . .
C6 C 0.2478(2) 0.4923(2) 0.6134(2) 0.0099(12) Uani 1.000000 1 . U .
C5 C 0.2046(2) 0.4898(2) 0.5682(2) 0.0110(13) Uani 1.000000 1 . . .
H1 H 0.1890(2) 0.5259(2) 0.5518(2) 0.0132(16) Uiso 1.000000 1 R . .
H4 H 0.316(3) 0.473(2) 0.690(2) 0.004(17) Uiso 1.000000 1 . . .
O6 O 0.5 0.5 0.5 0.34(3) Uani 1.000020 6 S T P
O8 O 0.4155(9) 0.5586(15) 0.531(3) 0.45(2) Uani 1.000000 1 . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O3 Zn1 O1 77.67(14) . .
O3 Zn1 O1 172.95(14) . 17_656
O5 Zn1 O1 95.18(14) 15_666 .
O5 Zn1 O1 91.79(14) 15_666 17_656
O5 Zn1 O3 86.21(15) 15_666 .
O2 Zn1 O1 89.26(13) 28 .
O2 Zn1 O1 98.26(14) 28 17_656
O2 Zn1 O3 84.44(14) 28 .
O2 Zn1 O5 168.56(14) 28 15_666
O4 Zn1 O1 169.32(13) 10_566 .
O4 Zn1 O1 93.75(13) 10_566 17_656
O4 Zn1 O3 92.98(14) 10_566 .
O4 Zn1 O5 89.26(14) 10_566 15_666
O4 Zn1 O2 84.66(13) 10_566 28
C1 O1 Zn1 126.5(3) . .
C1 O1 Zn1 122.4(3) . 16_556
C8 O3 Zn1 121.7(3) . .
H4 O3 Zn1 117(5) . .
H4 O3 C8 105(5) . .
C7 O5 Zn1 139.0(4) . 14_666
C1 O2 Zn1 138.2(3) . 29_455
C7 O4 Zn1 123.5(3) . 10_566
O2 C1 O1 122.9(5) . .
C2 C1 O1 120.2(5) . .
C2 C1 O2 116.9(5) . .
O4 C7 O5 125.9(5) . .
C6 C7 O5 117.5(5) . .
C6 C7 O4 116.5(5) . .
C2 C8 O3 119.9(5) . .
C6 C8 O3 119.9(5) . .
C6 C8 C2 120.3(5) . .
C8 C2 C1 125.0(5) . .
C3 C2 C1 116.7(5) . .
C3 C2 C8 118.2(5) . .
C3 C4 H2 120.5(3) . .
C5 C4 H2 120.5(3) . .
C5 C4 C3 119.0(5) . .
C4 C3 C2 122.0(5) . .
H3 C3 C2 119.0(3) . .
H3 C3 C4 119.0(3) . .
C8 C6 C7 122.0(5) . .
C5 C6 C7 117.9(5) . .
C5 C6 C8 120.1(5) . .
C6 C5 C4 120.4(5) . .
H1 C5 C4 119.8(3) . .
H1 C5 C6 119.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.074(3) 17_656
Zn1 O1 2.078(3) .
Zn1 O3 2.206(4) .
Zn1 O5 2.012(3) 15_666
Zn1 O2 2.046(3) 28
Zn1 O4 2.092(3) 10_566
O1 C1 1.288(6) .
O3 C8 1.368(6) .
O3 H4 0.71(5) .
O5 C7 1.241(6) .
O2 C1 1.240(6) .
O4 C7 1.294(6) .
C1 C2 1.501(7) .
C7 C6 1.504(7) .
C8 C2 1.395(7) .
C8 C6 1.399(7) .
C2 C3 1.406(7) .
C4 H2 0.9500 .
C4 C3 1.379(7) .
C4 C5 1.392(7) .
C3 H3 0.9500 .
C6 C5 1.392(7) .
C5 H1 0.9500 .
