Placing a crown on DyIII - a dual property LnIII crown ether complex displaying optical properties and SMM behaviour
Emma L. Gavey; Majeda Al Hareri; Jeffery Regier; Luis D. Carlos; Rute A. S. Ferreira; Fereidoon S. Razavi; Jeremy M. Rawson; Melanie Pilkington; Journal of Materials Chemistry C 3 (2015) 7738–7747; doi:10.1039/C5TC01264C

data_7234307
_publ_section_title
;
 Placing a crown on DyIII - a dual property LnIII crown ether complex
 displaying optical properties and SMM behaviour
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7738
_journal_page_last               7747
_journal_paper_doi               10.1039/C5TC01264C
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C10 H26 Dy O9, C10 H20 O5, 3(Cl O4), H2 O'
_chemical_formula_sum            'C20 H48 Cl3 Dy O27'
_chemical_formula_weight         989.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 99.409(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8533(14)
_cell_length_b                   14.6908(14)
_cell_length_c                   16.4867(15)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.39
_cell_volume                     3788.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.877
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7642
_diffrn_reflns_point_group_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.868
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.278
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.259
_refine_ls_extinction_coef       0.0028(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         7642
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0510P)^2^+31.2597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1394
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7364
_reflns_number_total             7642
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-7738.cif
_cod_data_source_block           twin5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7234307
_shelxl_version_number           2013-3
_shelx_res_checksum              8887
_shelx_hkl_checksum              61197