Synthesis, structure and slow magnetic relaxation of lanthanoid coordination polymers based on ethynyl-bridged picolinate ligands.
Jornet-Mollá, Verónica; Gómez-García, Carlos J; Dolz-Lozano, Miquel J; Giménez-Saiz, Carlos; Romero, Francisco M.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13143–13154; doi:10.1039/d5dt01330e

data_7719246
_publ_section_title
;
 Synthesis, structure and slow magnetic relaxation of lanthanoid
 coordination polymers based on ethynyl-bridged picolinate ligands.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13143
_journal_page_last               13154
_journal_paper_doi               10.1039/d5dt01330e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C30 H18 Er N2 O10, C2 H8 N'
_chemical_formula_sum            'C32 H26 Er N3 O10'
_chemical_formula_weight         779.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-05-14 deposited with the CCDC.	2025-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.6388(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.93381(13)
_cell_length_b                   10.72771(15)
_cell_length_c                   24.4262(3)
_cell_measurement_reflns_used    22158
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      29.7930
_cell_measurement_theta_min      3.7700
_cell_volume                     3091.62(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -47.00  47.50   0.70    8.00    --  -22.90  57.00-120.00  135
  2  \w    -95.00  10.00   0.70    8.00    --  -22.90 -77.00 -60.00  150
  3  \w    -56.00  49.00   0.70    8.00    --  -22.90  77.00  90.00  150
  4  \w      0.00  93.10   0.70    8.00    --   23.52  57.00-150.00  133
  5  \w     34.00 105.40   0.70    8.00    --   23.52-178.00 150.00  102
  6  \w    -10.00  95.00   0.70    8.00    --   23.52  77.00 -30.00  150
  7  \w    -20.00  67.50   0.70    8.00    --   23.52 -99.00-150.00  125
  8  \w    -96.00   9.00   0.70    8.00    --  -22.90 -38.00 150.00  150
  9  \w    -56.00  49.00   0.70    8.00    --  -22.90  77.00 -30.00  150
 10  \w    -93.00   0.10   0.70    8.00    --  -22.90 -57.00   0.00  133
 11  \w    -10.00  75.40   0.70    8.00    --   23.52  77.00-120.00  122
 12  \w     35.00 102.20   0.70    8.00    --   23.52 178.00  60.00   96
 13  \w      0.00  93.10   0.70    8.00    --   23.52  57.00 120.00  133
;
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0514855000
_diffrn_orient_matrix_UB_12      0.0277067000
_diffrn_orient_matrix_UB_13      0.0049781000
_diffrn_orient_matrix_UB_21      0.0184079000
_diffrn_orient_matrix_UB_22      0.0583184000
_diffrn_orient_matrix_UB_23      -0.0090183000
_diffrn_orient_matrix_UB_31      -0.0250218000
_diffrn_orient_matrix_UB_32      -0.0141714000
_diffrn_orient_matrix_UB_33      -0.0275092000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            36543
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.821
_diffrn_reflns_theta_min         3.374
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.778
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       spearhead
_exptl_crystal_F_000             1548
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    hetero
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0149
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0136P)^2^+4.6138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0354
_refine_ls_wR_factor_ref         0.0364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4011
_reflns_number_total             4193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01330e2.cif
_cod_data_source_block           picCOOEr-c6
_cod_depositor_comments
'Adding full bibliography for 7719245--7719249.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7719246
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.452
_shelx_estimated_absorpt_t_max   0.757
_shelx_res_checksum              28975
_shelx_hkl_checksum              35445