Mixed chelating ligands used to regulate the luminescence of Ln(iii) complexes and single-ion magnet behavior in Dy-based analogues.
Wang, Hai-Ling; Ma, Xiong-Feng; Zou, Hua-Hong; Wang, Kai; Li, Bo; Chen, Zi-Lu; Liang, Fu-Pei; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15929–15940; doi:10.1039/c8dt03133a

data_7047812
_publ_section_title
;
 Mixed chelating ligands used to regulate the luminescence of Ln(iii)
 complexes and single-ion magnet behavior in Dy-based analogues.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15929
_journal_page_last               15940
_journal_paper_doi               10.1039/c8dt03133a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C32 H20 Br4 Er N5 O5'
_chemical_formula_sum            'C32 H20 Br4 Er N5 O5'
_chemical_formula_weight         1041.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-06-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-15 deposited with the CCDC.
2018-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.625(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.552(4)
_cell_length_b                   16.758(5)
_cell_length_c                   14.397(4)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.979
_cell_measurement_theta_min      2.289
_cell_volume                     3240.7(16)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39105
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.52
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.572
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+1.9468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                5416
_reflns_number_total             6619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt03133a2.cif
_cod_data_source_block           aaaa
_cod_depositor_comments
'Adding full bibliography for 7047809--7047819.cif.'
_cod_original_cell_volume        3240.6(15)
_cod_database_code               7047812
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C16(H16), C10(H10), C19(H19), C6(H6), C29(H29), C15(H15),
 C1(H1), C9(H9), C5(H5), C2(H2), C3(H3), C8(H8)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C23(H23A,H23B,H23C)
;
_olex2_submission_special_instructions 'No special instructions were received'