W-shaped 1,3-di(2,4-dicarboxyphenyl)benzene based lanthanide coordination polymers with tunable white light emission
Fan, Liming; Fan, Weiliu; Li, Bin; Zhao, Xian; Zhang, Xiutang; New J. Chem. 40 (2016) 10440–; doi:10.1039/C6NJ00294C

data_7055849
_publ_section_title
;
 W-shaped 1,3-di(2,4-dicarboxyphenyl)benzene based lanthanide coordination
 polymers with tunable white light emission
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              10440
_journal_paper_doi               10.1039/C6NJ00294C
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C45 H31 O23 Tb3, 12(H2 O)'
_chemical_formula_sum            'C45 H55 O35 Tb3'
_chemical_formula_weight         1632.65
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-10-22
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-10-24 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.1842(14)
_cell_length_b                   14.1842(14)
_cell_length_c                   63.709(9)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.726
_cell_measurement_theta_min      3.124
_cell_volume                     12818(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2025
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       79
_diffrn_reflns_limit_l_min       -79
_diffrn_reflns_number            84991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.943
_exptl_absorpt_coefficient_mu    3.363
_exptl_absorpt_correction_T_max  0.7395
_exptl_absorpt_correction_T_min  0.5229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1331 before and 0.1100 after correction.
The Ratio of minimum to maximum transmission is 0.7071.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       block
_exptl_crystal_F_000             6400
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.093
_refine_diff_density_max         1.821
_refine_diff_density_min         -2.192
_refine_diff_density_rms         0.237
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         6562
_refine_ls_number_restraints     344
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+667.8850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1842
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5611
_reflns_number_total             6562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj00294c2.cif
_cod_data_source_block           3-Tb
_cod_depositor_comments
'Adding full bibliography for 7055848--7055851.cif.'
_cod_database_code               7055849
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.80(5) 0.20(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Restrained distances
 C5-C20
 1.4 with sigma of 0.02
 C19-C1
 1.4 with sigma of 0.02
 O9-O2WA
 2.6 with sigma of 0.02
 O1W-O2W
 2.6 with sigma of 0.02
 O2W-Tb2 \\sim Tb2-O2WA
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O2WA)=Sof(H2WC)=Sof(H2WD)=1-FVAR(1)
 Sof(O2W)=Sof(H2WA)=Sof(H2WB)=FVAR(1)
7.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O2WA(H2WC,H2WD), O3W(H3W)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C23(H23)
;
_shelx_res_checksum              45630
_shelx_fab_checksum              9776
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'