Slow magnetic relaxations in a ladder-type Dy(iii) complex and its dinuclear analogue.
Boča, R; Stolárová, M; Falvello, L. R.; Tomás, M; Titiš, J; Černák, J; Dalton transactions (Cambridge, England : 2003) 46 (2017) 5344–5351; doi:10.1039/c7dt00069c

data_7042601
_publ_section_title
;
 Slow magnetic relaxations in a ladder-type Dy(iii) complex and its
 dinuclear analogue.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5344
_journal_page_last               5351
_journal_paper_doi               10.1039/c7dt00069c
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C30 H36 Dy2 O24, 3.5(H2 O)'
_chemical_formula_sum            'C30 H43 Dy2 O27.5'
_chemical_formula_weight         1168.64
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-03-20 deposited with the CCDC.
2017-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3718(5)
_cell_length_b                   7.9713(3)
_cell_length_c                   30.9027(12)
_cell_measurement_reflns_used    5807
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      29.3620
_cell_measurement_theta_min      3.6230
_cell_volume                     4032.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SIR 92'
_diffrn_ambient_temperature      173(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            19610
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.497
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.463
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Multi-scan absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_description       needle
_exptl_crystal_F_000             2300
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method 'from hydrothermal reaction mixture'
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.013
_refine_diff_density_max         0.873
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4632
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0241P)^2^+3.6121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3520
_reflns_number_total             4632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00069c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7042601--7042602.cif.'
_cod_original_formula_sum        'C30 H43 Dy2 O27.50'
_cod_database_code               7042601
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.432
_shelx_estimated_absorpt_t_max   0.953
_exptl_absorpt_special_details
; 
 The following created by CrysAlis:  
  oxdiff_exptl_absorpt_empirical_full_min           0.917
  oxdiff_exptl_absorpt_empirical_full_max           1.095
  oxdiff_exptl_absorpt_empirical_details
  Multi-scan correction (ABSPACK) includes:
  - Absorption correction using spherical harmonics
  - Frame scaling
;
_shelx_res_checksum              36188