Designed metal‒organic framework based on metal‒organic polyhedron: Drug delivery
Wu, Jian; Xu, Jing-Wen; Liu, Wei-Cong; Yang, Su-Zhen; Luo, Miao-Miao; Han, Yao-Yao; Liu, Jian-Qiang; Batten, Stuart R.; Inorganic Chemistry Communications 71 (2016) 32–; doi:10.1016/j.inoche.2016.06.023

data_4344919
_publ_section_title
;
 Designed metal--organic framework based on metal--organic polyhedron:
 Drug delivery
;
_journal_name_full               'Inorganic Chemistry Communications'
_journal_page_first              32
_journal_paper_doi               10.1016/j.inoche.2016.06.023
_journal_volume                  71
_journal_year                    2016
_chemical_formula_sum            'C58 H40 Cu6 N10 O30'
_chemical_formula_weight         1738.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           128
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.923(2)
_cell_length_b                   26.923
_cell_length_c                   39.422(2)
_cell_measurement_reflns_used    4695
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      21.14
_cell_measurement_theta_min      2.29
_cell_volume                     28575(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            60047
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         0.92
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.8974
_exptl_absorpt_correction_T_min  0.7758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    0.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6976
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         13643
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0819
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1310P)^2^+25.9091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2383
_reflns_number_gt                9352
_reflns_number_total             13643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            inc06363-mmc1.cif
_cod_data_source_block           ww
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_sg_symbol_H-M      P4/mnc
_cod_database_code               4344919