Lanthanide contraction effect and white-emitting luminescence in a series of metal‒organic frameworks based on 2,5-pyrazinedicarboxylic acid
Barsukova, Marina O.; Cherezova, Sofia V.; Sapianik, Aleksandr A.; Lundovskaya, Olga V.; Samsonenko, Denis G.; Fedin, Vladimir P.; RSC Advances 10 (2020) 38252–38259; doi:10.1039/D0RA08485A

data_7241406
_publ_section_title
;
 Lanthanide contraction effect and white-emitting luminescence in a series
 of metal--organic frameworks based on 2,5-pyrazinedicarboxylic acid
;
_journal_issue                   63
_journal_name_full               'RSC Advances'
_journal_page_first              38252
_journal_page_last               38259
_journal_paper_doi               10.1039/D0RA08485A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C28 H28 La2 N8 O16'
_chemical_formula_weight         1010.40
_chemical_name_systematic        '[La2(H2O)2(nmp)2(C6H2N2O4)3]'
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-08 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.852(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1241(2)
_cell_length_b                   12.8424(3)
_cell_length_c                   20.6476(4)
_cell_measurement_reflns_used    4900
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      3.72
_cell_volume                     1623.72(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7395
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.323
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.687
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_description       stick
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.496
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2963
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+3.2235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2724
_reflns_number_total             2963
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra08485a2.cif
_cod_data_source_block           nmp_la
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7241406
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.531
_shelx_estimated_absorpt_t_max   0.834
_shelx_res_checksum              20443