Rational design of triple-bridged dinuclear ZnIILnIII-based complexes: a structural, magnetic and luminescence study
Zabala-Lekuona, A.; Cepeda, J.; Oyarzabal, I.; Rodríguez-Diéguez, A.; García, J. A.; Seco, J. M.; Colacio, E.; CrystEngComm 19 (2017) 256–; doi:10.1039/C6CE02240E

data_7227176
_publ_section_title
;
 Rational design of triple-bridged dinuclear ZnIILnIII-based complexes: a
 structural, magnetic and luminescence study
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              256
_journal_paper_doi               10.1039/C6CE02240E
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C24 H33 N4 O12 Tm Zn'
_chemical_formula_sum            'C24 H33 N4 O12 Tm Zn'
_chemical_formula_weight         803.84
_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-2014
_audit_update_record
;
2016-11-17 deposited with the CCDC.
2016-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                83.027(3)
_cell_angle_beta                 79.709(3)
_cell_angle_gamma                62.765(4)
_cell_formula_units_Z            4
_cell_length_a                   11.1639(4)
_cell_length_b                   11.7254(5)
_cell_length_c                   25.6988(8)
_cell_measurement_reflns_used    22273
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.113
_cell_measurement_theta_min      3.500
_cell_volume                     2939.9(2)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2012
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22273
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.113
_diffrn_reflns_theta_min         3.500
_exptl_absorpt_coefficient_mu    7.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.2260
_exptl_crystal_size_mid          0.1574
_exptl_crystal_size_min          0.0620
_refine_diff_density_max         0.860
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         10716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0378P)^2^+5.9226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10117
_reflns_number_total             10716
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02240e2.cif
_cod_data_source_block           Compound11
_cod_depositor_comments
'Adding full bibliography for 7227173--7227176.cif.'
_cod_database_code               7227176
_shelxl_version_number           2014-3
_shelx_res_checksum              294