Effect of the change of the ancillary carboxylate bridging ligand on the SMM and luminescence properties of a series of carboxylate-diphenoxido triply bridged dinuclear ZnLn and tetranuclear Zn<sub>2</sub>Ln<sub>2</sub> complexes (Ln = Dy, Er).
Echenique-Errandonea, E; Zabala-Lekuona, A; Cepeda, J.; Rodríguez-Diéguez, A; Seco, J. M.; Oyarzabal, I.; Colacio, E.; Dalton transactions (Cambridge, England : 2003) 48 (2018) 190–201; doi:10.1039/c8dt03800g

data_7048214
_publ_section_title
;
 Effect of the change of the ancillary carboxylate bridging ligand on the
 SMM and luminescence properties of a series of carboxylate-diphenoxido
 triply bridged dinuclear ZnLn and tetranuclear
 Zn<sub>2</sub>Ln<sub>2</sub> complexes (Ln = Dy, Er).
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              190
_journal_page_last               201
_journal_paper_doi               10.1039/c8dt03800g
_journal_volume                  48
_journal_year                    2018
_chemical_formula_moiety         'C35 H29 Br2 Er N4 O12 Zn, (C2 H3 N)'
_chemical_formula_sum            'C37 H32 Br2 Er N5 O12 Zn'
_chemical_formula_weight         1131.12
_chemical_name_systematic
'[(9-anthracenecarboxylato-kO:kO')(N,N?-dimethyl-N,N?-bis(2-hydroxy-3-formyl-5-bromobenzyl)ethylenediamine)bis(nitrato-kO:kO')erbium(III)zinc(II)] (acetonitrile)'
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-07-27 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                105.959(3)
_cell_angle_beta                 97.486(3)
_cell_angle_gamma                103.965(3)
_cell_formula_units_Z            4
_cell_length_a                   12.5279(5)
_cell_length_b                   16.2474(5)
_cell_length_c                   20.5317(8)
_cell_measurement_reflns_used    26524
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.362
_cell_measurement_theta_min      1.713
_cell_volume                     3811.7(3)
_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_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26524
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.362
_diffrn_reflns_theta_min         1.713
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             2212
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   0.000
_exptl_transmission_factor_min   0.000
_refine_diff_density_max         1.237
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1052
_refine_ls_number_reflns         26524
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0259P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                19434
_reflns_number_total             26524
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03800g2.cif
_cod_data_source_block           Compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048213--7048222.cif.
;
_cod_database_code               7048214
_shelx_res_checksum              49466