Metallosupramolecular Coordination Complexes: The Design of Heterometallic 3d-4f Gridlike Structures.
Wu, Jianfeng; Zhao, Lang; Zhang, Li; Li, Xiao-Lei; Guo, Mei; Tang, Jinkui; Inorganic chemistry 55 (2016) 5514–5519; doi:10.1021/acs.inorgchem.6b00529

data_4347729
_publ_section_title
;
 Metallosupramolecular Coordination Complexes: The Design of
 Heterometallic 3d-4f Gridlike Structures.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5514
_journal_page_last               5519
_journal_paper_doi               10.1021/acs.inorgchem.6b00529
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C88 H92 Dy4 N32 O32 S4 Zn4'
_chemical_formula_sum            'C88 H92 Dy4 N32 O32 S4 Zn4'
_chemical_formula_weight         3149.65
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.0282(16)
_cell_length_b                   24.0282(16)
_cell_length_c                   34.364(2)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.40
_cell_volume                     19840(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.812
_diffrn_measured_fraction_theta_max 0.826
_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  0.0917
_diffrn_reflns_av_unetI/netI     0.1153
_diffrn_reflns_Laue_measured_fraction_full 0.812
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            47083
_diffrn_reflns_point_group_measured_fraction_full 0.812
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.070
_diffrn_reflns_theta_min         1.034
_exptl_absorpt_coefficient_mu    2.054
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (sadabs;bruker,2000)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_description       block
_exptl_crystal_F_000             6192
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.994
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         8114
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0911
_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^)+(0.1823P)^2^+42.8804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2816
_refine_ls_wR_factor_ref         0.3122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4796
_reflns_number_total             8114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00529_si_002.cif
_cod_data_source_block           Dy4Zn4
_cod_original_cell_volume        19840(3)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4347729
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              38185
_shelx_hkl_checksum              44406