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_7118121
_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            'C84 H132 Cl12 Cu4 Dy4 N28 O48'
_chemical_formula_weight         3631.73
_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n'
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-28 deposited with the CCDC.
2015-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.3834(15)
_cell_length_b                   27.657(2)
_cell_length_c                   15.3958(11)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.24
_cell_volume                     8253.5(11)
_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 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0599
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            50301
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.043
_diffrn_reflns_theta_min         1.473
_exptl_absorpt_coefficient_mu    2.559
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (sadabs;bruker,2000)
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         7.729
_refine_diff_density_min         -1.813
_refine_diff_density_rms         0.338
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         8543
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.756
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.1311
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3842
_refine_ls_wR_factor_ref         0.4479
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                5537
_reflns_number_total             8543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc06960b2_a.cif
_cod_data_source_block           Dy4Cu4
_cod_original_cell_volume        8253.6(11)
_cod_database_code               7118121
_audit_block_doi                 10.5517/cc1jhxjg
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              81786
_shelx_hkl_checksum              63807