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_7048216
_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 Dy N4 O12 Zn, 4 (C H4 O), H2 O'
_chemical_formula_sum            'C31 H43 Br2 Dy N4 O17 Zn'
_chemical_formula_weight         1131.38
_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   mixed
_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                 106.0380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.3151(2)
_cell_length_b                   13.91860(10)
_cell_length_c                   29.0441(5)
_cell_measurement_reflns_used    28578
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.918
_cell_measurement_theta_min      2.078
_cell_volume                     7892.81(17)
_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 0.998
_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  0.0234
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28578
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.635
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.589
_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    1.904
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4472
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   0.000
_exptl_transmission_factor_min   0.000
_platon_squeeze_details
;
TITL shelx     I 2/a        R = 0.07
CELL   20.3151   13.9186   29.0441     90.00    106.04     90.00
SPGR I2/a
Q101 0.587 0.058 0.081 !      10.07 eA-3
C102 0.387 0.926 0.007 !       8.34 eA-3
C103 0.359 0.514 0.400 !       7.56 eA-3
C104 0.202 0.497 0.002 !       4.25 eA-3
C105 0.827 0.106 0.009 !       3.24 eA-3
C106 0.367 0.564 0.016 !       3.24 eA-3
C107 0.348 0.842 0.007 !       3.01 eA-3
C108 0.291 0.662 0.023 !       3.00 eA-3
Q109 0.315 0.063 0.083 !       2.63 eA-3
C110 0.677 0.424 0.022 !       2.49 eA-3
C111 0.658 0.356 0.002 !       2.01 eA-3
Q112 0.553 0.044 0.330 !       1.57 eA-3
C113 0.700 0.237 0.045 !       1.41 eA-3
Q114 0.086 0.950 0.108 !       0.91 eA-3
Q115 0.145 0.968 0.142 !       0.79 eA-3
Q116 0.980 0.565 0.159 !       0.71 eA-3
Q117 0.907 0.404 0.163 !       0.70 eA-3
Q118 0.252 0.077 0.078 !       0.68 eA-3
Q119 0.406 0.484 0.431 !       0.66 eA-3
C120 0.622 0.031 0.064 !       0.65 eA-3
C121 0.365 0.607 0.411 !       0.61 eA-3
Q122 0.063 0.888 0.305 !       0.59 eA-3
Q123 0.075 0.971 0.037 !       0.57 eA-3
Q124 0.637 0.569 0.259 !       0.56 eA-3
Q125 0.486 0.268 0.150 !       0.55 eA-3
Q126 0.381 0.593 0.394 !       0.54 eA-3
Q127 0.419 0.232 0.257 !       0.53 eA-3
C128 0.600 0.076 0.031 !       0.51 eA-3
Q129 0.776 0.909 0.047 !       0.50 eA-3
;
_refine_diff_density_max         2.129
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0242
_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^)+(0.0178P)^2^+28.8874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6563
_reflns_number_total             7333
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03800g2.cif
_cod_data_source_block           Compound1
_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_original_cell_volume        7892.80(17)
_cod_database_code               7048216
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2014-3
_shelx_res_checksum              24864
_shelx_fab_checksum              32770