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_7234306
_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_sum            'C8 H28 Cl3 Dy O22'
_chemical_formula_weight         745.15
_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'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 93.941(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1195(7)
_cell_length_b                   10.2129(6)
_cell_length_c                   17.5681(10)
_cell_measurement_reflns_used    9208
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      36.42
_cell_measurement_theta_min      2.31
_cell_volume                     2348.4(2)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30603
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         1.556
_exptl_absorpt_coefficient_mu    3.618
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_description       bock
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.452
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4806
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.332
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+4.3773P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0516
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4743
_reflns_number_total             4806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-7738.cif
_cod_data_source_block           EG5099c
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7234306
_shelxl_version_number           2013-2
_shelx_res_checksum              6796
_shelx_hkl_checksum              94821