Constructing supramolecular grids: from 4f square to 3d-4f grid
Jianfeng Wu; Lang Zhao; Mei Guo; Jinkui Tang; Chem.Commun. 51 (2015) 17317–; doi:10.1039/C5cc06960B

data_7118123
_publ_section_title
;
 Constructing supramolecular grids: from 4f square to 3d-4f grid
;
_journal_name_full               Chem.Commun.
_journal_page_first              17317
_journal_paper_doi               10.1039/C5cc06960B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C76 H76 Cl12 Dy4 N28 O16'
_chemical_formula_weight         2713.04
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n'
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-28 deposited with the CCDC.
2015-10-02 downloaded from the CCDC.
;
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      2.42
_cell_volume                     7862.2(9)
_computing_cell_refinement       'Bruker SAINT'
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_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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  0.0795
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.995
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_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            49144
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
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_diffrn_reflns_theta_max         26.148
_diffrn_reflns_theta_min         1.554
_exptl_absorpt_coefficient_mu    2.130
_exptl_absorpt_correction_T_max  0.639
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (sadabs;bruker,2000)
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       block
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_refine_diff_density_min         -1.118
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_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7803
_refine_ls_number_restraints     114
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_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.0817
_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^)+(0.1854P)^2^+24.3332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2662
_refine_ls_wR_factor_ref         0.3436
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                3872
_reflns_number_total             7803
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc06960b2_a.cif
_cod_data_source_block           Dy4L4Cl
_cod_original_cell_volume        7862.2(11)
_cod_database_code               7118123
_audit_block_doi                 10.5517/cc1jhxlj
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              85070
_shelx_hkl_checksum              85285