Dysprosium-based linear helicate clusters: syntheses, structures, and magnetism
Lu, Jingjing; Li, Xiao-Lei; Jin, Chaoyi; Yu, Yang; Tang, Jinkui; New Journal of Chemistry 44 (2020) 994–1000; doi:10.1039/C9NJ05192A

data_7059164
_publ_section_title
;
 Dysprosium-based linear helicate clusters: syntheses, structures, and
 magnetism
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              994
_journal_page_last               1000
_journal_paper_doi               10.1039/C9NJ05192A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C126 H144 Dy6 N18 O48'
_chemical_formula_sum            'C126 H144 Dy6 N18 O48'
_chemical_formula_weight         3653.58
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-30 deposited with the CCDC.	2019-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.8052(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7394(8)
_cell_length_b                   25.7371(12)
_cell_length_c                   32.8927(16)
_cell_measurement_reflns_used    9811
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.19
_cell_volume                     13871.2(11)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            86656
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.153
_diffrn_reflns_theta_min         1.013
_exptl_absorpt_coefficient_mu    3.283
_exptl_absorpt_correction_T_max  0.493
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (sadabs;bruker,2000)
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_description       Block
_exptl_crystal_F_000             7224
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.062
_refine_diff_density_min         -1.979
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1785
_refine_ls_number_reflns         27598
_refine_ls_number_restraints     2243
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+55.7212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21511
_reflns_number_total             27598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05192a2.cif
_cod_data_source_block           Dy6-PhCOO
_cod_depositor_comments
;Adding full bibliography for 7059162--7059164.cif.

 Adding full bibliography for 7059162--7059164.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059164
_shelx_shelxl_version_number     2014/7