Chiral biomolecule based dodecanuclear dysprosium(iii)‒copper(ii) clusters: structural analyses and magnetic properties
Joarder, Biplab; Mukherjee, Soumya; Patil, Mahendra; Xue, Shufang; Tang, Jinkui; Ghosh, Sujit K.; Inorganic Chemistry Frontiers 2 (2015) 854–; doi:10.1039/C5QI00090D

data_4348944
_publ_section_title
;
 Chiral biomolecule based dodecanuclear dysprosium(iii)--copper(ii)
 clusters: structural analyses and magnetic properties
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              854
_journal_paper_doi               10.1039/C5QI00090D
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C96 H112 Cu8 Dy4 N16 O40'
_chemical_formula_weight         3288.33
_space_group_crystal_system      tetragonal
_space_group_IT_number           89
_space_group_name_Hall           'P 4 2'
_space_group_name_H-M_alt        'P 4 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-28 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   16.9996(10)
_cell_length_b                   16.9996(10)
_cell_length_c                   13.1497(8)
_cell_measurement_temperature    200(2)
_cell_volume                     3800.1(4)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.999
_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  0.0493
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14822
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.198
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.101
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.7267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         2.938
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.476
_refine_ls_abs_structure_details
;
 Flack x determined using 1157 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.128(16)
_refine_ls_extinction_coef       0.009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.636
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3375
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.622
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.1045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3538
_refine_ls_wR_factor_ref         0.3586
_reflns_Friedel_coverage         0.705
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3054
_reflns_number_total             3375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5qi00090d2.cif
_cod_data_source_block           Compound1L
_cod_original_cell_volume        3800.1(5)
_cod_database_code               4348944
_shelx_estimated_absorpt_t_min   0.707
_shelx_estimated_absorpt_t_max   0.768
_shelxl_version_number           2013-3
_shelx_res_checksum              17987
_shelx_hkl_checksum              38484