#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:10:37 +0300 (Sat, 06 May 2017) $
#$Revision: 196450 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/24/7042414.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_7042414
loop_
_publ_author_name
'Han, Yongqiang'
'Yan, Pengfei'
'Sun, Jingwen'
'An, Guanghui'
'Yao, Xu'
'Li, Yuxin'
'Li, Guangming'
_publ_section_title
;
 Luminescence and white-light emitting luminescent sensor of
 tetrafluoroterephthalate-lanthanide metal-organic frameworks.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4642
_journal_page_last               4653
_journal_paper_doi               10.1039/c7dt00215g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C12 H4 Er F6 O8'
_chemical_formula_sum            'C12 H4 Er F6 O8'
_chemical_formula_weight         557.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2017-03-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-03-08 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.933(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.754(5)
_cell_length_b                   11.149(5)
_cell_length_c                   11.518(5)
_cell_measurement_reflns_used    1493
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7812
_cell_measurement_theta_min      3.5636
_cell_volume                     1465.4(11)
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)(compiled Jan 23 2012,18:06:46)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2837
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.972
_diffrn_reflns_theta_max         24.972
_diffrn_reflns_theta_min         3.571
_exptl_absorpt_coefficient_mu    5.844
_exptl_absorpt_correction_T_max  0.370
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.527
_exptl_crystal_description       block
_exptl_crystal_F_000             1048.0
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.394
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0278
_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)+(0.0299P)²+1.3512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0656
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1293
_reflns_number_total             1377
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00215g2.cif
_cod_data_source_block           12-er_sq
_cod_depositor_comments
'Adding full bibliography for 7042409--7042422.cif.'
_cod_database_code               7042414
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O5(H5A,H5B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Er1 Er -0.15862(3) 0.500000 -0.02984(3) 0.01373(13) Uani 1 2 d S T P
F1 F 0.1302(4) 0.7093(3) 0.4005(4) 0.0552(12) Uani 1 1 d . . .
F2 F 0.1437(4) 0.7124(3) 0.6361(4) 0.0541(12) Uani 1 1 d . . .
O3 O 0.1633(4) 0.5971(4) 0.8447(4) 0.0348(10) Uani 1 1 d . . .
O1 O 0.0371(4) 0.500000 0.1474(5) 0.0237(12) Uani 1 2 d S T P
O4 O -0.0927(3) 0.3099(3) -0.0301(4) 0.0261(9) Uani 1 1 d . . .
O2 O 0.2291(5) 0.500000 0.2765(5) 0.0365(15) Uani 1 2 d S T P
O5 O -0.3275(3) 0.6271(4) -0.1441(4) 0.0327(9) Uani 1 1 d . . .
H5A H -0.310196 0.697354 -0.155620 0.039 Uiso 1 1 d R . .
H5B H -0.348556 0.632144 -0.087520 0.039 Uiso 1 1 d R . .
C1 C 0.1339(7) 0.500000 0.2654(7) 0.0248(18) Uani 1 2 d S T P
C2 C 0.1340(6) 0.500000 0.3966(7) 0.0220(17) Uani 1 2 d S T P
C3 C 0.1350(5) 0.6046(5) 0.4599(6) 0.0276(13) Uani 1 1 d . . .
C4 C 0.1419(5) 0.6052(5) 0.5829(6) 0.0285(13) Uani 1 1 d . . .
C5 C 0.1476(6) 0.500000 0.6516(7) 0.0216(17) Uani 1 2 d S T P
C6 C 0.1590(7) 0.500000 0.7889(7) 0.0233(18) Uani 1 2 d S T P
F3 F -0.1020(3) 0.1197(3) -0.2444(3) 0.0401(9) Uani 1 1 d . . .
C8 C -0.0522(4) 0.0609(5) -0.1216(5) 0.0233(12) Uani 1 1 d . . .
C9 C 0.000000 0.1272(6) 0.000000 0.0162(15) Uani 1 2 d S T P
C12 C 0.000000 0.2625(6) 0.000000 0.0200(16) Uani 1 2 d S T 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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O3 Er1 O3 53.04(19) 2_556 5_566
O3 Er1 O1 140.93(13) 2_556 5_565
O3 Er1 O1 140.93(13) 5_566 5_565
O3 Er1 O2 146.84(12) 2_556 5_565
O3 Er1 O2 146.84(12) 5_566 5_565
O3 Er1 C1 153.18(10) 5_566 5_565
O3 Er1 C1 153.18(10) 2_556 5_565
O3 Er1 C6 26.55(9) 5_566 5_566
O3 Er1 C6 26.55(9) 2_556 5_566
O1 Er1 O3 79.16(15) . 5_566
O1 Er1 O3 79.16(15) . 2_556
O1 Er1 O1 72.32(17) . 5_565
O1 Er1 O4 74.61(10) . 6_565
O1 Er1 O4 74.61(10) . .
O1 Er1 O2 122.81(18) . 5_565
O1 Er1 O5 141.72(10) . 6_565
O1 Er1 O5 141.72(10) . .
O1 Er1 C1 98.0(2) . 5_565
O1 Er1 C1 25.67(19) 5_565 5_565
O1 Er1 C6 148.86(19) 5_565 5_566
O1 Er1 C6 76.5(2) . 5_566
O4 Er1 O3 78.11(13) . 5_566
O4 Er1 O3 127.95(13) 6_565 5_566
O4 Er1 O3 127.94(13) . 2_556
O4 Er1 O3 78.11(13) 6_565 2_556
O4 Er1 O1 69.04(9) . 5_565
O4 Er1 O1 69.04(9) 6_565 5_565
O4 Er1 O4 133.62(17) . 6_565
O4 Er1 O2 84.23(10) . 5_565
O4 Er1 O2 84.23(10) 6_565 5_565
O4 Er1 O5 143.67(14) 6_565 6_565
O4 Er1 O5 73.52(13) 6_565 .
O4 Er1 O5 143.67(14) . .
O4 Er1 O5 73.52(13) . 6_565
O4 Er1 C1 75.46(10) . 5_565
O4 Er1 C1 75.46(10) 6_565 5_565
O4 Er1 C6 102.77(10) . 5_566
O4 Er1 C6 102.77(10) 6_565 5_566
O2 Er1 O1 50.48(16) 5_565 5_565
O2 Er1 C1 24.8(2) 5_565 5_565
O2 Er1 C6 160.7(2) 5_565 5_566
O5 Er1 O3 74.03(13) 6_565 5_566
O5 Er1 O3 74.03(13) . 2_556
O5 Er1 O3 104.72(14) 6_565 2_556
O5 Er1 O3 104.72(14) . 5_566
O5 Er1 O1 114.24(12) . 5_565
O5 Er1 O1 114.24(12) 6_565 5_565
O5 Er1 O2 74.14(13) 6_565 5_565
O5 Er1 O2 74.14(13) . 5_565
O5 Er1 O5 72.7(2) 6_565 .
O5 Er1 C1 94.01(15) . 5_565
O5 Er1 C1 94.01(15) 6_565 5_565
O5 Er1 C6 90.40(16) . 5_566
O5 Er1 C6 90.40(16) 6_565 5_566
C6 Er1 C1 174.5(2) 5_566 5_565
C6 O3 Er1 92.8(4) . 5_566
Er1 O1 Er1 107.68(17) . 5_565
C1 O1 Er1 87.9(4) . 5_565
C1 O1 Er1 164.4(5) . .
C12 O4 Er1 137.4(4) . .
C1 O2 Er1 99.8(4) . 5_565
Er1 O5 H5A 111.2 . .
Er1 O5 H5B 105.0 . .
H5A O5 H5B 107.7 . .
O1 C1 Er1 66.4(4) . 5_565
O1 C1 C2 119.2(7) . .
O2 C1 Er1 55.4(4) . 5_565
O2 C1 O1 121.8(6) . .
O2 C1 C2 118.9(7) . .
C2 C1 Er1 174.4(5) . 5_565
C3 C2 C1 121.8(3) . .
C3 C2 C1 121.8(3) 6_565 .
C3 C2 C3 116.4(6) 6_565 .
F1 C3 C2 119.2(5) . .
F1 C3 C4 118.8(5) . .
C4 C3 C2 122.0(5) . .
F2 C4 C3 116.9(5) . .
F2 C4 C5 120.8(5) . .
C3 C4 C5 122.3(5) . .
C4 C5 C4 114.8(6) . 6_565
C4 C5 C6 122.6(3) 6_565 .
C4 C5 C6 122.6(3) . .
O3 C6 Er1 60.7(3) . 5_566
O3 C6 Er1 60.7(3) 6_565 5_566
O3 C6 O3 121.1(6) 6_565 .
O3 C6 C5 119.5(3) 6_565 .
O3 C6 C5 119.5(3) . .
C5 C6 Er1 175.0(5) . 5_566
F3 C8 C8 119.1(3) . 6
F3 C8 C9 118.4(5) . .
C8 C8 C9 122.4(3) 6 .
C8 C9 C8 115.1(6) 2 .
C8 C9 C12 122.4(3) 2 .
C8 C9 C12 122.4(3) . .
O4 C12 O4 129.5(7) 2 .
O4 C12 C9 115.3(3) . .
O4 C12 C9 115.3(3) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O3 2.424(3) 2_556
Er1 O3 2.424(3) 5_566
Er1 O1 2.674(5) 5_565
Er1 O1 2.298(5) .
Er1 O4 2.306(3) .
Er1 O4 2.306(3) 6_565
Er1 O2 2.437(5) 5_565
Er1 O5 2.392(4) .
Er1 O5 2.392(4) 6_565
Er1 C1 2.917(7) 5_565
Er1 C6 2.777(7) 5_566
F1 C3 1.336(6) .
F2 C4 1.337(6) .
O3 C6 1.243(5) .
O1 C1 1.264(9) .
O4 C12 1.238(4) .
O2 C1 1.242(9) .
O5 H5A 0.8500 .
O5 H5B 0.8501 .
C1 C2 1.510(9) .
C2 C3 1.372(7) 6_565
C2 C3 1.372(7) .
C3 C4 1.366(8) .
C4 C5 1.392(7) .
C5 C6 1.501(9) .
F3 C8 1.348(6) .
C8 C8 1.357(10) 6
C8 C9 1.379(6) .
C9 C12 1.508(9) .
