#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:10:37 +0300 (Sat, 06 May 2017) $
#$Revision: 196450 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/24/7042412.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_7042412
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 F6 O8 Sm'
_chemical_formula_sum            'C12 H4 F6 O8 Sm'
_chemical_formula_weight         540.50
_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                 125.279(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.931(5)
_cell_length_b                   11.283(5)
_cell_length_c                   11.654(5)
_cell_measurement_reflns_used    1921
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5285
_cell_measurement_theta_min      3.5759
_cell_volume                     1495.4(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  0.0442
_diffrn_reflns_av_unetI/netI     0.0455
_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       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2740
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         3.583
_exptl_absorpt_coefficient_mu    4.042
_exptl_absorpt_correction_T_max  0.568
_exptl_absorpt_correction_T_min  0.465
_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            colorless
_exptl_crystal_density_diffrn    2.401
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.130
_refine_diff_density_min         -1.940
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0329
_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)+(0.0608P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1324
_reflns_number_total             1397
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00215g2.cif
_cod_data_source_block           6-sm_sq
_cod_depositor_comments
'Adding full bibliography for 7042409--7042422.cif.'
_cod_database_code               7042412
_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.
;
_shelx_estimated_absorpt_t_max   0.602
_shelx_estimated_absorpt_t_min   0.444
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O2(H2A,H2B)
;
_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
C1 C 0.000000 0.2423(7) 0.500000 0.0248(16) Uani 1 2 d S T P
C2 C 0.000000 0.3759(6) 0.500000 0.0237(16) Uani 1 2 d S T P
C3 C 0.0513(4) 0.4394(5) 0.6225(5) 0.0251(12) Uani 1 1 d . . .
C4 C 0.1387(7) 0.000000 0.7719(7) 0.0240(17) Uani 1 2 d S T P
C5 C 0.1359(6) 0.000000 0.8991(7) 0.0251(17) Uani 1 2 d S T P
C6 C 0.1360(5) 0.1039(5) 0.9614(6) 0.0290(13) Uani 1 1 d . . .
C7 C 0.1413(5) 0.1044(5) 1.0829(6) 0.0282(13) Uani 1 1 d . . .
C8 C 0.1469(6) 0.000000 1.1505(7) 0.0219(16) Uani 1 2 d S T P
C10 C 0.1580(6) 0.000000 1.2868(8) 0.0239(17) Uani 1 2 d S T P
O1 O -0.0911(3) 0.1944(3) 0.4726(4) 0.0346(10) Uani 1 1 d . . .
O2 O -0.3339(3) -0.1328(4) 0.3479(4) 0.0380(10) Uani 1 1 d . . .
H2A H -0.388200 -0.103092 0.268347 0.057 Uiso 1 1 d GR . .
H2B H -0.359741 -0.140631 0.398717 0.057 Uiso 1 1 d GR . .
O3 O 0.0446(4) 0.000000 0.6510(5) 0.0259(12) Uani 1 2 d S T P
O4 O 0.2367(5) 0.000000 0.7908(6) 0.0450(18) Uani 1 2 d S T P
O5 O 0.1616(4) 0.0972(4) 1.3418(4) 0.0385(11) Uani 1 1 d . . .
F1 F 0.1321(4) 0.2072(4) 0.9022(4) 0.0548(11) Uani 1 1 d . . .
F2 F 0.1426(4) 0.2105(4) 1.1338(4) 0.0546(12) Uani 1 1 d . . .
F5 F 0.1014(3) 0.3809(3) 0.7453(3) 0.0403(8) Uani 1 1 d . . .
Sm1 Sm -0.16120(3) 0.000000 0.46664(3) 0.01433(17) 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'
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'
Sm Sm -0.1638 3.4418 '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
O1 C1 C2 115.8(4) . .
O1 C1 C2 115.8(4) 2_556 .
O1 C1 O1 128.4(7) . 2_556
C3 C2 C1 121.5(3) . .
C3 C2 C1 121.5(3) 2_556 .
C3 C2 C3 117.0(7) 2_556 .
C3 C3 C2 121.5(3) 6_565 .
F5 C3 C2 119.2(5) . .
F5 C3 C3 119.3(3) . 6_565
C5 C4 Sm1 176.3(5) . 5_556
O3 C4 C5 120.1(7) . .
O3 C4 Sm1 63.6(4) . 5_556
O4 C4 C5 118.3(7) . .
O4 C4 O3 121.7(7) . .
O4 C4 Sm1 58.0(4) . 5_556
C6 C5 C4 121.7(3) 6 .
C6 C5 C4 121.7(3) . .
C6 C5 C6 116.5(7) . 6
C7 C6 C5 122.0(5) . .
F1 C6 C5 118.8(5) . .
F1 C6 C7 119.3(5) . .
C6 C7 C8 122.0(5) . .
F2 C7 C6 116.2(5) . .
F2 C7 C8 121.7(5) . .
C7 C8 C7 115.4(7) 6 .
C7 C8 C10 122.3(3) 6 .
C7 C8 C10 122.3(3) . .
C8 C10 Sm1 175.9(5) . 5_557
O5 C10 C8 119.2(3) 6 .
O5 C10 C8 119.2(3) . .
O5 C10 O5 121.6(7) 6 .
O5 C10 Sm1 60.9(3) . 5_557
O5 C10 Sm1 60.9(3) 6 5_557
C1 O1 Sm1 138.5(4) . .
C4 O3 Sm1 91.4(4) . 5_556
C4 O3 Sm1 160.6(5) . .
Sm1 O3 Sm1 107.96(18) . 5_556
C4 O4 Sm1 97.3(4) . 5_556
C10 O5 Sm1 93.0(4) . 5_557
C4 Sm1 Sm1 58.72(15) 5_556 5_556
C10 Sm1 C4 174.34(19) 5_557 5_556
C10 Sm1 Sm1 115.62(15) 5_557 5_556
O1 Sm1 C4 76.41(11) . 5_556
O1 Sm1 C4 76.41(11) 6 5_556
O1 Sm1 C10 101.70(11) 6 5_557
O1 Sm1 C10 101.70(11) . 5_557
O1 Sm1 O1 133.72(18) 6 .
O1 Sm1 O2 145.46(14) . .
O1 Sm1 O2 145.46(14) 6 6
O1 Sm1 O2 73.05(13) . 6
O1 Sm1 O2 73.05(13) 6 .
O1 Sm1 O3 73.50(10) . .
O1 Sm1 O3 73.49(10) 6 .
O1 Sm1 O3 69.76(10) . 5_556
O1 Sm1 O3 69.77(10) 6 5_556
O1 Sm1 O4 85.30(11) 6 5_556
O1 Sm1 O4 85.30(11) . 5_556
O1 Sm1 O5 77.39(14) . 2_557
O1 Sm1 O5 77.39(14) 6 5_557
O1 Sm1 O5 126.26(14) 6 2_557
O1 Sm1 O5 126.26(14) . 5_557
O1 Sm1 Sm1 66.97(9) . 5_556
O1 Sm1 Sm1 66.97(9) 6 5_556
O2 Sm1 C4 94.06(15) 6 5_556
O2 Sm1 C4 94.06(15) . 5_556
O2 Sm1 C10 90.44(16) . 5_557
O2 Sm1 C10 90.44(16) 6 5_557
O2 Sm1 O2 74.7(2) 6 .
O2 Sm1 O3 113.46(13) . 5_556
O2 Sm1 O3 113.46(13) 6 5_556
O2 Sm1 O4 74.55(14) 6 5_556
O2 Sm1 O4 74.55(14) . 5_556
O2 Sm1 O5 74.29(14) 6 2_557
O2 Sm1 O5 105.26(15) 6 5_557
O2 Sm1 O5 105.26(15) . 2_557
O2 Sm1 O5 74.29(14) . 5_557
O2 Sm1 Sm1 135.53(10) . 5_556
O2 Sm1 Sm1 135.53(10) 6 5_556
O3 Sm1 C4 24.94(18) 5_556 5_556
O3 Sm1 C4 96.98(19) . 5_556
O3 Sm1 C10 77.36(19) . 5_557
O3 Sm1 C10 149.40(18) 5_556 5_557
O3 Sm1 O2 141.03(11) . 6
O3 Sm1 O2 141.03(11) . .
O3 Sm1 O3 72.04(18) . 5_556
O3 Sm1 O4 121.66(17) . 5_556
O3 Sm1 O5 79.43(15) . 5_557
O3 Sm1 O5 79.43(15) . 2_557
O3 Sm1 Sm1 33.78(10) 5_556 5_556
O3 Sm1 Sm1 38.26(12) . 5_556
O4 Sm1 C4 24.69(19) 5_556 5_556
O4 Sm1 C10 161.0(2) 5_556 5_557
O4 Sm1 O3 49.62(16) 5_556 5_556
O4 Sm1 Sm1 83.40(12) 5_556 5_556
O5 Sm1 C4 153.47(11) 2_557 5_556
O5 Sm1 C4 153.47(10) 5_557 5_556
O5 Sm1 C10 26.14(10) 5_557 5_557
O5 Sm1 C10 26.14(10) 2_557 5_557
O5 Sm1 O3 141.22(13) 2_557 5_556
O5 Sm1 O3 141.22(13) 5_557 5_556
O5 Sm1 O4 147.60(12) 2_557 5_556
O5 Sm1 O4 147.60(12) 5_557 5_556
O5 Sm1 O5 52.2(2) 2_557 5_557
O5 Sm1 Sm1 113.60(11) 2_557 5_556
O5 Sm1 Sm1 113.60(11) 5_557 5_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.508(10) .
C1 O1 1.240(5) 2_556
C1 O1 1.240(5) .
C2 C3 1.373(7) 2_556
C2 C3 1.373(7) .
C3 C3 1.367(11) 6_565
C3 F5 1.348(6) .
C4 C5 1.506(10) .
C4 O3 1.253(9) .
C4 O4 1.251(10) .
C4 Sm1 2.972(7) 5_556
C5 C6 1.378(7) .
C5 C6 1.378(7) 6
C6 C7 1.375(8) .
C6 F1 1.340(7) .
C7 C8 1.394(7) .
C7 F2 1.331(7) .
C8 C10 1.505(10) .
C10 O5 1.256(5) 6
C10 O5 1.256(5) .
C10 Sm1 2.848(8) 5_557
O1 Sm1 2.385(4) .
O2 Sm1 2.470(4) .
O3 Sm1 2.392(5) .
O3 Sm1 2.664(5) 5_556
O4 Sm1 2.541(6) 5_556
O5 Sm1 2.491(4) 5_557
Sm1 Sm1 4.0919(17) 5_556
