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_7237620
_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         '0.5(C42 H26 N6 Nd4 O28)'
_chemical_formula_sum            'C21 H13 N3 Nd2 O14'
_chemical_formula_weight         819.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc21b9c2
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;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
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_audit_update_record
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2018-12-21 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.942(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.4925(13)
_cell_length_b                   17.852(4)
_cell_length_c                   9.350(2)
_cell_measurement_reflns_used    3568
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4839
_cell_measurement_theta_min      2.1683
_cell_volume                     1079.7(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8672
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.149
_diffrn_source                   'Sealed Tube'
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_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            colorless
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_refine_ls_R_factor_all          0.0330
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+4.2487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2426
_reflns_number_total             2474
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc06445h3.cif
_cod_data_source_block           sa5244
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7237620
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.620
_shelx_estimated_absorpt_t_min   0.333
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups, H1 of C1X
 At 1.2 times of:
  H5 of C5, H2 of C2, H3 of C3, H10 of C10
2. Shared sites
{N1, C1X}
3. Uiso/Uaniso restraints and constraints
Uiso(N1) = Uiso(C1X)
4. Others
 Fixed Sof: N1(0.5) C1X(0.5) H1(0.5)
5.a Riding coordinates:
 C10(H10), C1X(H1), O7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5)
;
_shelx_res_checksum              74836
_olex2_submission_special_instructions 'No special instructions were received'