Mixed valence mono- and hetero-metallic grid catenanes
Giri, Chandan; Topić, Filip; Cametti, Massimo; Rissanen, Kari; Chem. Sci. 6 (2015) 5712–; doi:10.1039/C5SC01851J

data_1520712
_publ_section_title
;
 Mixed valence mono- and hetero-metallic grid catenanes
;
_journal_issue                   10
_journal_name_full               'Chem. Sci.'
_journal_page_first              5712
_journal_paper_doi               10.1039/C5SC01851J
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C80 H52 N24 O20 S4 Zn4'
_chemical_formula_weight         2059.17
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-05-08 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4641(5)
_cell_length_b                   16.4641(5)
_cell_length_c                   53.397(2)
_cell_measurement_temperature    123(2)
_cell_volume                     14474.1(8)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            33270
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.244
_diffrn_reflns_theta_min         1.294
_exptl_absorpt_coefficient_mu    0.764
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_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.377
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_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         6543
_refine_ls_number_restraints     766
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0976
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_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^)+(0.1110P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             6543
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1520709--1520712.cif.'
_cod_original_cell_volume        14474.1(10)
_cod_database_code               1520712
_shelx_estimated_absorpt_t_min   0.862
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_shelx_res_checksum              70753
_shelx_hkl_checksum              94091
_shelx_fab_checksum              84343