Photoluminescent and Slow Magnetic Relaxation Studies on Lanthanide(III)-2,5-pyrazinedicarboxylate Frameworks.
Marinho, Maria Vanda; Reis, Daniella O.; Oliveira, Willian X. C.; Marques, Lippy F.; Stumpf, Humberto O.; Déniz, Mariadel; Pasán, Jorge; Ruiz-Pérez, Catalina; Cano, Joan; Lloret, Francesc; Julve, Miguel; Inorganic chemistry 56 (2017) 2108–2123; doi:10.1021/acs.inorgchem.6b02774

data_4345353
_publ_section_title
;
 Photoluminescent and Slow Magnetic Relaxation Studies on
 Lanthanide(III)-2,5-pyrazinedicarboxylate Frameworks.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2108
_journal_page_last               2123
_journal_paper_doi               10.1021/acs.inorgchem.6b02774
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C9 H13 N3 O11 Pr'
_chemical_formula_weight         480.05
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                72.398(7)
_cell_angle_beta                 88.980(6)
_cell_angle_gamma                89.043(6)
_cell_formula_units_Z            2
_cell_length_a                   6.0820(5)
_cell_length_b                   10.5091(8)
_cell_length_c                   13.6280(10)
_cell_measurement_reflns_used    5500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.46
_cell_measurement_theta_min      3.40
_cell_volume                     830.08(12)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31f (release 05-03-2014 CrysAlis171 .NET)
(compiled Mar  5 2014,18:34:03)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31f (release 05-03-2014 CrysAlis171 .NET)
(compiled Mar  5 2014,18:34:03)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31f (release 05-03-2014 CrysAlis171 .NET)
(compiled Mar  5 2014,18:34:03)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5500
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         73.464
_diffrn_reflns_theta_min         3.403
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    23.100
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.024
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_description       Needle
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.419
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0727P)^2^+0.7415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3124
_reflns_number_total             3227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02774_si_001.cif
_cod_data_source_block           compound2
_cod_database_code               4345353
_shelx_estimated_absorpt_t_min   0.028
_shelx_estimated_absorpt_t_max   0.458
_shelxl_version_number           2013-4
_shelx_res_checksum              41599
_shelx_hkl_checksum              52832