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_1520711
_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            'C325.25 H227.25 Cu16 N97.75 O116.25 S16'
_chemical_formula_weight         8894.38
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-08 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                71.7131(19)
_cell_angle_beta                 78.2731(18)
_cell_angle_gamma                87.7169(19)
_cell_formula_units_Z            2
_cell_length_a                   24.6594(6)
_cell_length_b                   26.1086(6)
_cell_length_c                   38.5294(8)
_cell_measurement_temperature    123(2)
_cell_volume                     23054.1(10)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_laue_measured_fraction_full 0.983
_diffrn_reflns_laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            129534
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.750
_diffrn_reflns_theta_max         67.750
_diffrn_reflns_theta_min         3.241
_exptl_absorpt_coefficient_mu    2.157
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             9026
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.024
_refine_diff_density_max         1.448
_refine_diff_density_min         -2.213
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5364
_refine_ls_number_reflns         82140
_refine_ls_number_restraints     12093
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.1152
_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^+1.0000sin\q] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3071
_refine_ls_wR_factor_ref         0.3676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                42921
_reflns_number_total             82140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc01851j2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 1520709--1520712.cif.'
_cod_database_code               1520711
_shelx_estimated_absorpt_t_min   0.596
_shelx_estimated_absorpt_t_max   0.950
_shelxl_version_number           2013-4
_shelx_res_checksum              40921
_shelx_hkl_checksum              81368
_shelx_fab_checksum              44785