Novel bimetallic lanthanide metal‒organic frameworks (Ln-MOFs) for colour-tuning through energy-transfer between visible and near-infrared emitting Ln3+ ions
Zeng, Min; Zhan, Chuanlang; Yao, Jiannian; Journal of Materials Chemistry C 7 (2019) 2751–; doi:10.1039/C8TC06445H

data_7237619
_publ_section_title
;
 Novel bimetallic lanthanide metal--organic frameworks (Ln-MOFs) for
 colour-tuning through energy-transfer between visible and near-infrared
 emitting Ln3+ ions
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2751
_journal_paper_doi               10.1039/C8TC06445H
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         '0.25(C56 H28 N8 Nd4 O32)'
_chemical_formula_sum            'C14 H7 N2 Nd O8'
_chemical_formula_weight         475.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-12-21 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.973(4)
_cell_length_b                   8.757(4)
_cell_length_c                   15.809(6)
_cell_measurement_reflns_used    4574
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4807
_cell_measurement_theta_min      1.2880
_cell_volume                     1380.7(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5346
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.289
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    3.814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.136
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0579P)^2^+1.4610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1503
_reflns_number_total             1549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc06445h2.cif
_cod_data_source_block           a
_cod_original_cell_volume        1380.6(10)
_cod_database_code               7237619
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.625
_shelx_estimated_absorpt_t_min   0.321
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: H3(0.5)
3.a Riding coordinates:
 O3(H3)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C5(H5)
;
_shelx_res_checksum              78145
_olex2_submission_special_instructions 'No special instructions were received'