pH-induced Dy4 and Dy10 cluster-based 1D chains with different magnetic relaxation features.
Wu, Zhi-Lei; Dong, Jie; Ni, Wei-Yan; Zhang, Bo-Wen; Cui, Jian-Zhong; Zhao, Bin; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16838–16845; doi:10.1039/c4dt02427c

data_7032773
_publ_section_title
;
 pH-induced Dy4 and Dy10 cluster-based 1D chains with different magnetic
 relaxation features.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16838
_journal_page_last               16845
_journal_paper_doi               10.1039/c4dt02427c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C196 H94 Dy10 F88 N4 O54'
_chemical_formula_sum            'C196 H94 Dy10 F88 N4 O54'
_chemical_formula_weight         6665.75
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 107.376(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.0773(6)
_cell_length_b                   32.033(2)
_cell_length_c                   23.3478(9)
_cell_measurement_reflns_used    4793
_cell_measurement_temperature    128(9)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.11
_cell_volume                     11475.5(10)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      128(9)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega 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  0.0251
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            78951
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.944
_exptl_absorpt_coefficient_mu    3.358
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             6364
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.299
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.004(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3170
_refine_ls_number_reflns         43895
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0507
_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^)+(0.08P)^2^+1.88P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                37192
_reflns_number_total             43895
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02427c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7032772--7032773.cif.'
_cod_original_cell_volume        11475.4(10)
_cod_database_code               7032773
_shelxl_version_number           2013-2
_shelx_res_checksum              45145