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_7048213
_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 H25 Br2 Er N4 O12 Zn, 4(C H4 O), H2 O'
_chemical_formula_sum            'C31 H43 Br2 Er N4 O17 Zn'
_chemical_formula_weight         1136.14
_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                 106.096(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.2750(4)
_cell_length_b                   13.9256(3)
_cell_length_c                   29.0584(12)
_cell_measurement_reflns_used    14272
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.143
_cell_measurement_theta_min      2.113
_cell_volume                     7882.8(4)
_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 0.999
_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  0.0261
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25887
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.467
_diffrn_reflns_theta_min         1.634
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.828
_exptl_absorpt_correction_type   multi-scan
_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            yellow
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4488
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.000
_exptl_transmission_factor_min   0.000
_platon_squeeze_details
;
TITL shelx     I 2/a        R = 0.06
CELL   20.2750   13.9256   29.0584     90.00    106.10     90.00
SPGR I2/a
Q101 0.586 0.059 0.080 !       9.30 eA-3
Q102 0.886 0.082 0.009 !       7.51 eA-3
C103 0.140 0.985 0.101 !       7.05 eA-3
C104 0.298 0.503 0.001 !       4.28 eA-3
C105 0.369 0.562 0.016 !       3.33 eA-3
Q106 0.813 0.938 0.088 !       2.95 eA-3
C107 0.154 0.657 0.492 !       2.80 eA-3
C108 0.327 0.887 0.006 !       2.76 eA-3
C109 0.183 0.576 0.024 !       2.76 eA-3
C110 0.793 0.349 0.024 !       2.49 eA-3
C111 0.697 0.238 0.044 !       1.69 eA-3
Q112 0.961 0.439 0.174 !       1.32 eA-3
Q113 0.590 0.042 0.119 !       1.14 eA-3
Q114 0.576 0.094 0.305 !       0.98 eA-3
C115 0.818 0.369 0.469 !       0.90 eA-3
Q116 0.150 0.053 0.091 !       0.86 eA-3
Q117 0.910 0.408 0.166 !       0.85 eA-3
Q118 0.538 0.112 0.352 !       0.74 eA-3
Q119 0.631 0.983 0.133 !       0.72 eA-3
Q120 1.008 0.405 0.202 !       0.70 eA-3
Q121 0.850 0.468 0.360 !       0.65 eA-3
Q122 0.173 0.222 0.154 !       0.64 eA-3
Q123 0.558 0.720 0.071 !       0.62 eA-3
Q124 0.790 0.905 0.047 !       0.62 eA-3
Q125 0.642 0.564 0.260 !       0.57 eA-3
C126 0.360 0.578 0.469 !       0.57 eA-3
Q127 0.579 0.731 0.241 !       0.57 eA-3
Q128 0.769 0.737 0.326 !       0.57 eA-3
Q129 0.218 0.267 0.138 !       0.56 eA-3
C130 0.924 0.461 0.460 !       0.56 eA-3
Q131 0.355 0.222 0.227 !       0.55 eA-3
Q132 0.117 0.905 0.108 !       0.55 eA-3
Q133 0.648 0.437 0.194 !       0.55 eA-3
Q134 0.062 0.920 0.241 !       0.54 eA-3
Q135 0.979 0.576 0.164 !       0.54 eA-3
Q136 0.602 0.782 0.015 !       0.52 eA-3
Q137 0.751 0.923 0.068 !       0.52 eA-3
Q138 0.679 0.762 0.177 !       0.52 eA-3
C139 0.578 0.077 0.040 !       0.51 eA-3
Q140 0.121 0.279-0.002 !       0.51 eA-3
Q141 0.669 0.748 0.406 !       0.51 eA-3
;
_refine_diff_density_max         2.480
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0281P)^2^+35.2281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0657
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6442
_reflns_number_total             7313
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03800g2.cif
_cod_data_source_block           Compound2
_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               7048213
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2014-3
_shelx_res_checksum              57483
_shelx_fab_checksum              48811