A triacontanuclear [Zn12Dy18] cluster: a ring of [Dy4] cubes
Nikoleta Stavgianoudaki; Milosz Siczek; Tadeusz Lis; Ross Inglis; Constantinos J. Milios; Chem.Commun. 52 (2016) 343–; doi:

data_7118406
_publ_section_title
;
 A triacontanuclear [Zn12Dy18] cluster: a ring of [Dy4] cubes
;
_journal_name_full               Chem.Commun.
_journal_page_first              343
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety
'C188 H216 Dy18 N15 O109 Zn12, 3(N O3), 12(C H4 O), 5(H2 O)'
_chemical_formula_sum            'C200 H274 Dy18 N18 O135 Zn12'
_chemical_formula_weight         8799.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-08-24 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.52(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.409(18)
_cell_length_b                   30.501(12)
_cell_length_c                   31.789(13)
_cell_measurement_reflns_used    12730
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.7
_cell_volume                     30983(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Xcalibur with Ruby CCD'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.1071
_diffrn_reflns_laue_measured_fraction_full 0.959
_diffrn_reflns_laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            69783
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.689
_exptl_absorpt_coefficient_mu    5.277
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_description       needle
_exptl_crystal_F_000             16912
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         2.575
_refine_diff_density_min         -1.478
_refine_diff_density_rms         0.245
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1692
_refine_ls_number_reflns         33552
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+700.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.2209
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                17942
_reflns_number_total             33552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc07243c2.cif
_cod_data_source_block           ns4500a
_cod_original_cell_volume        30983(26)
_cod_database_code               7118406
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.178
_shelx_estimated_absorpt_t_max   0.648
_shelx_res_checksum              4325
_shelx_hkl_checksum              10785