Solvent triggering structural changes for two terbium-based metal-organic frameworks and their photoluminescence sensing.
Yue, Dan; Wang, Yanyan; Chen, Dong; Wang, Zhenling; Chemical communications (Cambridge, England) 56 (2020) 4320–4323; doi:10.1039/d0cc00353k

data_7126176
_publ_section_title
;
 Solvent triggering structural changes for two terbium-based metal-organic
 frameworks and their photoluminescence sensing.
;
_journal_issue                   31
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4320
_journal_page_last               4323
_journal_paper_doi               10.1039/d0cc00353k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C51 H39 N6 O16 Tb2'
_chemical_formula_sum            'C51 H39 N6 O16 Tb2'
_chemical_formula_weight         1309.72
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-02-27
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-05 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.071(2)
_cell_length_b                   33.798(7)
_cell_length_c                   11.609(2)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.051
_cell_measurement_theta_min      2.408
_cell_volume                     4736.2(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_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  0.1006
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            45999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.205
_exptl_absorpt_coefficient_mu    3.045
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2580
_refine_diff_density_max         1.777
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.357
_refine_ls_abs_structure_details
;
 Flack x determined using 2669 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(11)
_refine_ls_extinction_coef       0.00089(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8336
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0449P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6736
_reflns_number_total             8336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00353k2.cif
_cod_data_source_block           TbPDBA-8
_cod_depositor_comments
'Adding full bibliography for 7126176--7126177.cif.'
_cod_original_cell_volume        4736.1(16)
_cod_database_code               7126176
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O20(H20A,H20B), O21(H21A,H21B), O25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 N008(H008), C00M(H00M), C00N(H00N), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C014(H014), C015(H015), C016(H016), C018(H018),
 C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01G(H01G), C01K(H01K),
 C01N(H01N), C01P(H01P), C01S(H01S), C01U(H01U), C01V(H01V), C01X(H01X),
 C01Y(H01Y)
2.c X=CH2 refined with riding coordinates:
 O2(H2A,H2B)
;
_olex2_submission_special_instructions 'No special instructions were received'