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_7048220
_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         'C27 H26 Br2 Er N4 O13 Zn, 2(C2 H6 N)'
_chemical_formula_sum            'C31 H30 Br2 Er N6 O13 Zn'
_chemical_formula_weight         1082.30
_chemical_name_systematic
;
{[bis(N,N'-dimethyl-N,N'-bis(2-hydroxy-3-formyl-5-bromobenzyl)ethylenediamine)
bis(2-hydroxysalicylato-kO:kO')bis(nitrato-kO:kO')
erbium(III)zinc(II)] di(acetonitrile)} 
;
_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'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-11-19 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.543(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.3420(6)
_cell_length_b                   14.7835(4)
_cell_length_c                   28.2615(12)
_cell_measurement_reflns_used    6355
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.005
_cell_measurement_theta_min      2.882
_cell_volume                     8147.2(5)
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Super Nova, Single Source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Super Nova (Mo) X-Ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36576
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.469
_diffrn_reflns_theta_min         2.643
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.657
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    none
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             4068
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
TITL shelx     I 2/a        R = 0.07
CELL   20.3420   14.7835   28.2615     90.00    106.54     90.00
SPGR I2/a
C101 0.574 0.082 0.364 !       4.96 eA-3
C102 0.965 0.521 0.060 !       4.64 eA-3
C103 0.815 0.358 0.478 !       4.12 eA-3
C104 0.709 0.105 0.064 !       4.11 eA-3
C105 0.554 0.030 0.404 !       3.99 eA-3
C106 0.858 0.033 0.420 !       3.07 eA-3
C107 0.861 0.115 0.015 !       2.44 eA-3
C108 0.930 0.030 0.432 !       2.03 eA-3
C109 0.847 0.046 0.455 !       1.95 eA-3
C110 0.840 0.076 0.435 !       1.93 eA-3
C111 0.750 0.953 0.004 !       1.75 eA-3
Q112 0.940 0.076 0.147 !       1.67 eA-3
Q113 0.538 0.419 0.273 !       1.65 eA-3
C114 0.193 0.774-0.002 !       1.59 eA-3
Q115 0.024 0.574 0.345 !       1.58 eA-3
C116 0.204 0.584 0.009 !       1.58 eA-3
C117 0.833 0.154 0.026 !       1.52 eA-3
Q118 0.827 0.749 0.384 !       1.46 eA-3
C119 0.859 0.171 0.029 !       1.34 eA-3
Q120 0.441 0.591 0.228 !       1.33 eA-3
C121 0.454 0.591 0.197 !       1.27 eA-3
Q122 0.859 0.573 0.065 !       1.22 eA-3
Q123 0.113 0.624 0.294 !       1.19 eA-3
C124 0.723 0.187 0.045 !       1.18 eA-3
Q125 1.005 0.125 0.142 !       1.17 eA-3
C126 0.844 0.134 0.460 !       1.11 eA-3
C127 0.757 0.151 0.461 !       1.10 eA-3
Q128 0.086 0.592 0.288 !       1.10 eA-3
C129 0.774 0.115 0.444 !       1.10 eA-3
Q130 0.389 0.999 0.387 !       1.09 eA-3
C131 0.150 0.582 0.115 !       1.07 eA-3
C132 0.799 0.250 0.021 !       1.06 eA-3
Q133 0.133 0.598 0.448 !       1.06 eA-3
Q134 0.466 0.328 0.289 !       1.05 eA-3
Q135 0.096 0.778 0.016 !       1.04 eA-3
Q136 0.753 0.609 0.101 !       1.04 eA-3
Q137 0.224 0.702 0.431 !       1.03 eA-3
Q138 0.047 0.599 0.312 !       1.03 eA-3
Q139 0.387 0.171 0.146 !       1.02 eA-3
C140 0.234 0.897 0.422 !       1.01 eA-3
Q141 0.014 0.407 0.703 !       1.01 eA-3
Q142 0.514 0.907 0.203 !       1.01 eA-3
Q143 0.205 0.735 0.419 !       1.00 eA-3
C144 0.725 0.081 0.484 !       1.00 eA-3
C145 0.679 0.124 0.486 !       1.00 eA-3
C146 0.615 0.013 0.484 !       0.99 eA-3
Q147 0.809 0.034 0.001 !       0.99 eA-3
Q148 0.026 0.861 0.055 !       0.98 eA-3
C149 0.185 0.577 0.146 !       0.97 eA-3
C150 0.181 0.529 0.126 !       0.97 eA-3
C151 0.814 0.200 0.039 !       0.96 eA-3
Q152 0.473 0.632 0.478 !       0.96 eA-3
Q153 0.177 0.129 0.062 !       0.96 eA-3
Q154 0.064 0.672 0.014 !       0.95 eA-3
C155 0.192 0.702 0.006 !       0.95 eA-3
Q156 0.658 0.528 0.117 !       0.95 eA-3
Q157 0.130 0.862 0.463 !       0.94 eA-3
C158 0.785 0.283 0.048 !       0.93 eA-3
Q159 0.885 0.109 0.132 !       0.93 eA-3
Q160 0.961 0.328 0.282 !       0.93 eA-3
Q161 0.674 0.425 0.372 !       0.92 eA-3
Q162 0.625 0.173 0.349 !       0.92 eA-3
Q163 0.671 0.559 0.295 !       0.92 eA-3
C164 0.765 0.139 0.023 !       0.91 eA-3
Q165 0.529 0.734 0.486 !       0.90 eA-3
C166 0.808 0.328 0.049 !       0.90 eA-3
Q167 0.620 0.065 0.046 !       0.90 eA-3
Q168 0.576 0.860 0.040 !       0.89 eA-3
C169 0.157 0.892 0.443 !       0.89 eA-3
C170 0.144 0.588 0.008 !       0.89 eA-3
Q171 0.385 0.594 0.069 !       0.89 eA-3
Q172 0.872 0.190 0.164 !       0.89 eA-3
C173 0.701 0.310 0.074 !       0.88 eA-3
Q174 0.499 0.581 0.163 !       0.88 eA-3
Q175 0.832 0.688 0.079 !       0.87 eA-3
Q176 0.146 0.755 0.460 !       0.87 eA-3
Q177 0.091 0.610 0.329 !       0.87 eA-3
Q178 0.484 0.826 0.203 !       0.86 eA-3
Q179 0.718 0.753 0.134 !       0.86 eA-3
Q180 0.341 0.078 0.000 !       0.86 eA-3
C181 0.656 0.057 0.477 !       0.86 eA-3
Q182 0.218 0.559 0.383 !       0.86 eA-3
Q183 0.963 0.092 0.281 !       0.86 eA-3
Q184 0.150 0.725 0.437 !       0.86 eA-3
Q185 0.220 0.817 0.421 !       0.85 eA-3
Q186 0.479 0.554 0.038 !       0.85 eA-3
Q187 0.339 0.330 0.040 !       0.84 eA-3
Q188 0.084 0.697 0.477 !       0.84 eA-3
Q189 0.062 0.593 0.040 !       0.84 eA-3
Q190 0.358 0.532 0.367 !       0.84 eA-3
Q191 0.472 0.779 0.352 !       0.83 eA-3
C192 0.727 0.172 0.486 !       0.83 eA-3
Q193 0.481 0.658 0.190 !       0.83 eA-3
Q194 0.459 0.158 0.274 !       0.82 eA-3
Q195 0.282 0.073 0.201 !       0.82 eA-3
Q196 0.250 0.748 0.133 !       0.82 eA-3
Q197 0.379 0.633 0.077 !       0.82 eA-3
Q198 0.317 0.057 0.460 !       0.82 eA-3
Q199 0.295 0.332 0.337 !       0.82 eA-3
;
_refine_diff_density_max         1.495
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0413P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5364
_reflns_number_total             7552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03800g2.cif
_cod_data_source_block           Compound10
_cod_depositor_comments
'Adding full bibliography for 7048213--7048222.cif.'
_cod_database_code               7048220
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2014-3
_shelx_res_checksum              57781
_shelx_fab_checksum              92010