#------------------------------------------------------------------------------
#$Date: 2016-11-21 08:23:16 +0200 (Mon, 21 Nov 2016) $
#$Revision: 188612 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/71/7227138.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_7227138
loop_
_publ_author_name
'Yi, Pengda'
'Huang, Hongliang'
'Peng, Yaguang'
'Liu, Dahuan'
'Zhong, Chongli'
_publ_section_title
;
 A series of europium-based metal organic frameworks with tuned intrinsic
 luminescence properties and detection capacities
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA23263A
_journal_year                    2016
_chemical_formula_moiety         '0.5(C192 H96 Eu24 N96 O128)'
_chemical_formula_sum            'C96 H48 Eu12 N48 O64'
_chemical_formula_weight         4721.34
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2016-01-09
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-07-19 deposited with the CCDC.
2016-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.713(3)
_cell_length_b                   21.713(3)
_cell_length_c                   21.713(3)
_cell_measurement_reflns_used    1695
_cell_measurement_temperature    282(1)
_cell_measurement_theta_max      73.0890
_cell_measurement_theta_min      4.0530
_cell_volume                     10237(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      282(1)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.104
_diffrn_reflns_theta_min         1.624
_exptl_absorpt_coefficient_mu    3.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             4456
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   0.478
_exptl_transmission_factor_min   0.448
_platon_squeeze_details
;
;
_refine_diff_density_max         1.578
_refine_diff_density_min         -3.013
_refine_diff_density_rms         0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         515
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1232P)²+104.5891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                467
_reflns_number_total             515
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra23263a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        10237(4)
_cod_database_code               7227138
_shelxl_version_number           2014-1
_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.
;
_shelx_estimated_absorpt_t_max   1.00000
_shelx_estimated_absorpt_t_min   0.70297
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
2. Restrained distances
 N1-O2
 2.01 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N1 \\sim C2 \\sim C3: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H1(0.5)
5.a Rotating group:
 N1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+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'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+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'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-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'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+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'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+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'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'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'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+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
Eu1 Eu 0.0000 0.0000 0.12945(2) 0.01987(13) Uani 1 8 d S T P
O1 O 0.05889(11) 0.05889(11) 0.05889(11) 0.0049(9) Uani 1 6 d S T P
O2 O 0.0000 -0.09919(18) 0.17422(14) 0.0437(11) Uani 1 2 d DS T P
N1 N 0.0000 -0.1274(4) 0.2625(2) 0.154(3) Uani 1 2 d DS TU P
H1 H -0.0415 -0.0829 0.2545 0.185 Uiso 0.5 1 d GR . .
C1 C 0.0000 -0.1551(3) 0.1551(3) 0.046(2) Uani 1 4 d S T P
C2 C 0.0000 -0.2042(4) 0.2042(4) 0.087(2) Uani 1 4 d S TU P
C3 C 0.0000 -0.1898(4) 0.2653(4) 0.0955(19) Uani 1 2 d S TU 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'
Eu Eu -0.1578 3.6682 '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'
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
Eu1 Eu1 Eu1 60.0 101 8
Eu1 Eu1 Eu1 60.0 104 101
Eu1 Eu1 Eu1 90.0 5 101
Eu1 Eu1 Eu1 90.0 104 8
Eu1 Eu1 Eu1 60.0 5 8
Eu1 Eu1 Eu1 60.0 5 104
O1 Eu1 Eu1 85.67(9) 3 8
O1 Eu1 Eu1 33.01(4) 2 104
O1 Eu1 Eu1 33.01(4) . 8
O1 Eu1 Eu1 33.01(4) . 101
O1 Eu1 Eu1 33.01(4) 4 5
O1 Eu1 Eu1 33.01(4) 4 8
O1 Eu1 Eu1 85.67(9) 2 5
O1 Eu1 Eu1 85.67(9) . 5
O1 Eu1 Eu1 85.67(9) . 104
O1 Eu1 Eu1 85.67(9) 2 8
O1 Eu1 Eu1 33.01(4) 3 104
O1 Eu1 Eu1 33.01(4) 2 101
O1 Eu1 Eu1 85.67(9) 4 104
O1 Eu1 Eu1 33.01(4) 3 5
O1 Eu1 Eu1 85.67(9) 3 101
O1 Eu1 Eu1 85.67(9) 4 101
O1 Eu1 O1 65.30(11) 3 4
O1 Eu1 O1 99.5(2) 4 2
O1 Eu1 O1 65.30(11) . 2
O1 Eu1 O1 99.5(2) . 3
O1 Eu1 O1 65.30(11) . 4
O1 Eu1 O1 65.30(11) 3 2
O2 Eu1 Eu1 106.91(5) . 8
O2 Eu1 Eu1 106.91(5) . 104
O2 Eu1 Eu1 106.91(5) 2 101
O2 Eu1 Eu1 69.29(8) 4 104
O2 Eu1 Eu1 106.91(5) 3 104
O2 Eu1 Eu1 159.29(8) 3 5
O2 Eu1 Eu1 69.29(8) 3 101
O2 Eu1 Eu1 106.91(5) 4 5
O2 Eu1 Eu1 106.91(5) 3 8
O2 Eu1 Eu1 159.29(8) 2 104
O2 Eu1 Eu1 159.29(8) 4 8
O2 Eu1 Eu1 106.91(5) 2 5
O2 Eu1 Eu1 106.91(5) 4 101
O2 Eu1 Eu1 69.30(8) . 5
O2 Eu1 Eu1 159.29(8) . 101
O2 Eu1 Eu1 69.29(8) 2 8
O2 Eu1 O1 76.95(10) 3 2
O2 Eu1 O1 139.26(5) 2 3
O2 Eu1 O1 139.26(5) 4 .
O2 Eu1 O1 139.26(5) 3 3
O2 Eu1 O1 76.95(10) 2 .
O2 Eu1 O1 139.26(5) 3 4
O2 Eu1 O1 76.95(10) 2 4
O2 Eu1 O1 139.26(5) 2 2
O2 Eu1 O1 76.95(10) 3 .
O2 Eu1 O1 76.95(10) 4 3
O2 Eu1 O1 139.26(5) 4 4
O2 Eu1 O1 76.95(10) 4 2
O2 Eu1 O1 139.26(5) . .
O2 Eu1 O1 76.95(10) . 4
O2 Eu1 O1 139.26(5) . 2
O2 Eu1 O1 76.95(10) . 3
O2 Eu1 O2 80.25(6) 4 .
O2 Eu1 O2 80.26(6) 3 4
O2 Eu1 O2 131.41(16) 3 .
O2 Eu1 O2 80.25(6) 2 .
O2 Eu1 O2 131.41(16) 2 4
O2 Eu1 O2 80.26(6) 3 2
Eu1 O1 Eu1 113.98(8) 8 .
Eu1 O1 Eu1 113.98(8) 8 101
Eu1 O1 Eu1 113.98(8) 101 .
C1 O2 Eu1 136.9(4) . .
O2 C1 O2 127.7(7) 117 .
O2 C1 C2 116.2(4) . .
O2 C1 C2 116.2(4) 117 .
C3 C2 C1 121.8(5) 117 .
C3 C2 C1 121.8(5) . .
C3 C2 C3 116.4(11) . 117
N1 C3 C2 100.6(7) . .
N1 C3 C3 137.6(5) . 45_545
C2 C3 C3 121.8(5) . 45_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 Eu1 3.9749(8) 8
Eu1 Eu1 3.9749(8) 104
Eu1 Eu1 3.9749(8) 101
Eu1 Eu1 3.9749(8) 5
Eu1 O1 2.3701(11) 3
Eu1 O1 2.3701(11) 2
Eu1 O1 2.3701(11) 4
Eu1 O1 2.3701(11) .
Eu1 O2 2.363(4) .
Eu1 O2 2.363(4) 4
Eu1 O2 2.363(4) 2
Eu1 O2 2.363(4) 3
O1 Eu1 2.3700(11) 8
O1 Eu1 2.3700(11) 101
O2 C1 1.283(5) .
N1 C3 1.358(11) .
C1 O2 1.283(5) 117
C1 C2 1.506(14) .
C2 C3 1.363(11) .
C2 C3 1.363(11) 117
C3 C3 1.378(18) 45_545
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 -0.004 0.441 4852 985 ' '
