#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:47:07 +0300 (Fri, 06 May 2016) $
#$Revision: 182638 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/45/7224528.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_7224528
loop_
_publ_author_name
'Wang, Kai-Min'
'Du, Lin'
'Ma, Yu-Lu'
'Zhao, Jing-Song'
'Wang, Quan'
'Yan, Tong'
'Zhao, Qi-Hua'
_publ_section_title
;
 Multifunctional chemical sensors and luminescent thermometers based on
 lanthanide metal--organic framework materials
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2690
_journal_paper_doi               10.1039/C5CE02367J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C42 H45 Cl3 N3 O18 Sm2'
_chemical_formula_weight         1286.86
_space_group_crystal_system      cubic
_space_group_IT_number           210
_space_group_name_Hall           'F 4d 2 3'
_space_group_name_H-M_alt        'F 41 3 2'
_symmetry_space_group_name_Hall  'F 4d 2 3'
_symmetry_space_group_name_H-M   'F 41 3 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-02-26 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.0835(18)
_cell_length_b                   28.0835(18)
_cell_length_c                   28.0835(18)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.861
_cell_measurement_theta_min      2.406
_cell_volume                     22149(2)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            55560
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.479
_diffrn_reflns_theta_min         1.256
_exptl_absorpt_coefficient_mu    2.311
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       block
_exptl_crystal_F_000             10192
_refine_diff_density_max         2.506
_refine_diff_density_min         -2.134
_refine_diff_density_rms         0.203
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2368
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.103
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1219P)²+130.4982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.1899
_reflns_Friedel_coverage         0.636
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2065
_reflns_number_total             2368
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce02367j2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7224527--7224531.cif.'
_cod_original_cell_volume        22149(4)
_cod_database_code               7224528
_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.
;
_shelxl_version_number           2014/6
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'
'-y+1/4, -x+1/4, -z+1/4'
'y+1/4, x+1/4, -z+1/4'
'y+1/4, -x+1/4, z+1/4'
'-y+1/4, x+1/4, z+1/4'
'-x+1/4, -z+1/4, -y+1/4'
'-z+1/4, -y+1/4, -x+1/4'
'x+1/4, z+1/4, -y+1/4'
'-z+1/4, y+1/4, x+1/4'
'x+1/4, -z+1/4, y+1/4'
'z+1/4, y+1/4, -x+1/4'
'-x+1/4, z+1/4, y+1/4'
'z+1/4, -y+1/4, x+1/4'
'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'
'-y+1/4, -x+3/4, -z+3/4'
'y+1/4, x+3/4, -z+3/4'
'y+1/4, -x+3/4, z+3/4'
'-y+1/4, x+3/4, z+3/4'
'-x+1/4, -z+3/4, -y+3/4'
'-z+1/4, -y+3/4, -x+3/4'
'x+1/4, z+3/4, -y+3/4'
'-z+1/4, y+3/4, x+3/4'
'x+1/4, -z+3/4, y+3/4'
'z+1/4, y+3/4, -x+3/4'
'-x+1/4, z+3/4, y+3/4'
'z+1/4, -y+3/4, x+3/4'
'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'
'-y+3/4, -x+1/4, -z+3/4'
'y+3/4, x+1/4, -z+3/4'
'y+3/4, -x+1/4, z+3/4'
'-y+3/4, x+1/4, z+3/4'
'-x+3/4, -z+1/4, -y+3/4'
'-z+3/4, -y+1/4, -x+3/4'
'x+3/4, z+1/4, -y+3/4'
'-z+3/4, y+1/4, x+3/4'
'x+3/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+3/4'
'-x+3/4, z+1/4, y+3/4'
'z+3/4, -y+1/4, x+3/4'
'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'
'-y+3/4, -x+3/4, -z+1/4'
'y+3/4, x+3/4, -z+1/4'
'y+3/4, -x+3/4, z+1/4'
'-y+3/4, x+3/4, z+1/4'
'-x+3/4, -z+3/4, -y+1/4'
'-z+3/4, -y+3/4, -x+1/4'
'x+3/4, z+3/4, -y+1/4'
'-z+3/4, y+3/4, x+1/4'
'x+3/4, -z+3/4, y+1/4'
'z+3/4, y+3/4, -x+1/4'
'-x+3/4, z+3/4, y+1/4'
'z+3/4, -y+3/4, x+1/4'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.38293(2) 0.11707(2) 0.11707(2) 0.0419(3) Uani 1 3 d S T P . .
O1 O 0.4468(3) 0.1677(3) 0.1529(3) 0.061(2) Uani 1 1 d . . . . .
O2 O 0.3790(3) 0.2034(3) 0.1366(3) 0.0601(19) Uani 1 1 d . . . . .
O3 O 0.4520(3) 0.0670(3) 0.1330(3) 0.071(3) Uani 1 1 d . . . . .
H3D H 0.4459 0.0356 0.1212 0.106 Uiso 1 1 d R U . . .
H3C H 0.4794 0.0800 0.1172 0.106 Uiso 1 1 d R U . . .
C1 C 0.4393(3) 0.2472(3) 0.1774(3) 0.0437(19) Uani 1 1 d . . . . .
C2 C 0.4065(4) 0.2835(4) 0.1939(5) 0.062(3) Uani 1 1 d . . . . .
H2A H 0.3738 0.2794 0.1910 0.093 Uiso 1 1 calc R U . . .
C3 C 0.4248(4) 0.3237(4) 0.2138(5) 0.068(3) Uani 1 1 d . . . . .
H3A H 0.4038 0.3471 0.2240 0.102 Uiso 1 1 calc R U . A 1
C4 C 0.4723(3) 0.3313(3) 0.2196(3) 0.0471(19) Uani 0.5 1 d . . P B 1
N1 N 0.4723(3) 0.3313(3) 0.2196(3) 0.0471(19) Uani 0.5 1 d . . P B 2
C5 C 0.5034(3) 0.2959(4) 0.2039(4) 0.0506(18) Uani 1 1 d . . . . .
H5A H 0.5361 0.3007 0.2065 0.076 Uiso 1 1 calc R U . B 1
C6 C 0.4866(3) 0.2540(4) 0.1846(4) 0.048(2) Uani 1 1 d . . . . .
H6A H 0.5079 0.2301 0.1763 0.071 Uiso 1 1 calc R U . . .
C7 C 0.4921(4) 0.3750 0.2421(4) 0.052(3) Uani 1 2 d S T P . .
H7A H 0.5258 0.3768 0.2363 0.078 Uiso 0.5 1 d R U P B .
C8 C 0.4208(4) 0.2040(3) 0.1537(3) 0.044(2) Uani 1 1 d . . . . .
Cl1 Cl 0.2855(12) 0.2145(12) 0.2145(12) 0.54(2) Uani 0.75 3 d S TU P . .
Cl2 Cl 0.604(3) 0.104(3) 0.104(3) 1.28(3) Uani 0.75 3 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'
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O3 Sm1 O3 78.1(3) 79 56
O3 Sm1 O3 78.1(3) 79 .
O3 Sm1 O3 78.1(3) 56 .
O3 Sm1 O2 153.4(3) 79 .
O3 Sm1 O2 91.2(3) 56 .
O3 Sm1 O2 123.8(3) . .
O3 Sm1 O2 123.8(3) 79 79
O3 Sm1 O2 153.4(3) 56 79
O3 Sm1 O2 91.2(3) . 79
O2 Sm1 O2 74.5(3) . 79
O3 Sm1 O2 91.2(3) 79 56
O3 Sm1 O2 123.8(3) 56 56
O3 Sm1 O2 153.4(3) . 56
O2 Sm1 O2 74.5(3) . 56
O2 Sm1 O2 74.4(3) 79 56
O3 Sm1 O1 144.8(3) 79 .
O3 Sm1 O1 78.6(3) 56 .
O3 Sm1 O1 71.5(3) . .
O2 Sm1 O1 52.4(2) . .
O2 Sm1 O1 74.9(3) 79 .
O2 Sm1 O1 123.8(3) 56 .
O3 Sm1 O1 78.6(3) 79 56
O3 Sm1 O1 71.5(3) 56 56
O3 Sm1 O1 144.8(3) . 56
O2 Sm1 O1 74.9(3) . 56
O2 Sm1 O1 123.8(3) 79 56
O2 Sm1 O1 52.4(2) 56 56
O1 Sm1 O1 117.89(8) . 56
O3 Sm1 O1 71.5(3) 79 79
O3 Sm1 O1 144.8(3) 56 79
O3 Sm1 O1 78.6(3) . 79
O2 Sm1 O1 123.8(3) . 79
O2 Sm1 O1 52.4(2) 79 79
O2 Sm1 O1 74.9(3) 56 79
O1 Sm1 O1 117.89(8) . 79
O1 Sm1 O1 117.89(8) 56 79
O3 Sm1 C8 85.1(3) 79 56
O3 Sm1 C8 97.4(3) 56 56
O3 Sm1 C8 163.2(3) . 56
O2 Sm1 C8 72.1(3) . 56
O2 Sm1 C8 99.2(3) 79 56
O2 Sm1 C8 26.4(3) 56 56
O1 Sm1 C8 123.9(3) . 56
O1 Sm1 C8 26.0(3) 56 56
O1 Sm1 C8 97.3(3) 79 56
O3 Sm1 C8 97.4(3) 79 79
O3 Sm1 C8 163.2(3) 56 79
O3 Sm1 C8 85.1(3) . 79
O2 Sm1 C8 99.2(3) . 79
O2 Sm1 C8 26.4(3) 79 79
O2 Sm1 C8 72.1(3) 56 79
O1 Sm1 C8 97.3(3) . 79
O1 Sm1 C8 123.9(3) 56 79
O1 Sm1 C8 26.0(3) 79 79
C8 Sm1 C8 98.3(3) 56 79
O3 Sm1 C8 163.2(3) 79 .
O3 Sm1 C8 85.1(3) 56 .
O3 Sm1 C8 97.4(3) . .
O2 Sm1 C8 26.4(3) . .
O2 Sm1 C8 72.1(3) 79 .
O2 Sm1 C8 99.2(3) 56 .
O1 Sm1 C8 26.0(3) . .
O1 Sm1 C8 97.3(3) 56 .
O1 Sm1 C8 123.9(3) 79 .
C8 Sm1 C8 98.3(3) 56 .
C8 Sm1 C8 98.3(3) 79 .
C8 O1 Sm1 93.0(6) . .
C8 O2 Sm1 93.1(6) . .
C6 C1 C2 118.4(10) . .
C6 C1 C8 121.7(9) . .
C2 C1 C8 119.8(9) . .
C3 C2 C1 118.3(10) . .
C2 C3 N1 123.4(10) . .
C2 C3 C4 123.4(10) . .
C3 C4 C5 117.6(10) . .
C3 C4 C7 123.1(10) . .
C5 C4 C7 119.3(9) . .
C3 N1 C5 117.6(10) . .
C3 N1 C7 123.1(10) . .
C5 N1 C7 119.3(9) . .
C6 C5 C4 121.2(9) . .
C6 C5 N1 121.2(9) . .
C1 C6 C5 120.9(9) . .
C4 C7 C4 111.4(12) 48_554 .
N1 C7 N1 111.4(12) 48_554 .
O1 C8 O2 121.4(10) . .
O1 C8 C1 118.1(9) . .
O2 C8 C1 120.4(9) . .
O1 C8 Sm1 61.0(6) . .
O2 C8 Sm1 60.5(5) . .
C1 C8 Sm1 174.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O3 2.438(9) 79
Sm1 O3 2.438(9) 56
Sm1 O3 2.438(9) .
Sm1 O2 2.488(8) .
Sm1 O2 2.488(8) 79
Sm1 O2 2.488(8) 56
Sm1 O1 2.501(8) .
Sm1 O1 2.501(8) 56
Sm1 O1 2.501(8) 79
Sm1 C8 2.855(10) 56
Sm1 C8 2.855(10) 79
Sm1 C8 2.855(10) .
O1 C8 1.253(12) .
O2 C8 1.272(12) .
C1 C6 1.355(13) .
C1 C2 1.450(15) .
C1 C8 1.479(14) .
C2 C3 1.360(17) .
C3 N1 1.361(15) .
C3 C4 1.361(15) .
C4 C5 1.395(15) .
C4 C7 1.486(12) .
N1 C5 1.395(15) .
N1 C7 1.486(12) .
C5 C6 1.380(17) .
C7 N1 1.486(12) 48_554
C7 C4 1.486(12) 48_554
Cl2 Cl2 2.0(3) 85
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_4
C6 C1 C2 C3 3.1(17) .
C8 C1 C2 C3 -177.5(11) .
C1 C2 C3 N1 -1(2) .
C1 C2 C3 C4 -1(2) .
C2 C3 C4 C5 0.4(19) .
C2 C3 C4 C7 -179.0(12) .
C2 C3 N1 C5 0.4(19) .
C2 C3 N1 C7 -179.0(12) .
C3 C4 C5 C6 -2.0(16) .
C7 C4 C5 C6 177.4(9) .
C3 N1 C5 C6 -2.0(16) .
C7 N1 C5 C6 177.4(9) .
C2 C1 C6 C5 -4.8(16) .
C8 C1 C6 C5 175.8(9) .
C4 C5 C6 C1 4.4(15) .
N1 C5 C6 C1 4.4(15) .
C3 C4 C7 C4 -47.3(10) 48_554
C5 C4 C7 C4 133.4(10) 48_554
C3 N1 C7 N1 -47.3(10) 48_554
C5 N1 C7 N1 133.4(10) 48_554
Sm1 O1 C8 O2 -3.4(10) .
Sm1 O1 C8 C1 173.8(7) .
Sm1 O2 C8 O1 3.4(11) .
Sm1 O2 C8 C1 -173.7(8) .
C6 C1 C8 O1 20.8(14) .
C2 C1 C8 O1 -158.6(10) .
C6 C1 C8 O2 -162.0(10) .
C2 C1 C8 O2 18.6(14) .
