Hierarchical tandem assembly of planar [3×3] building units into {3×[3×3]} oligomers: mixed-valency, electrical conductivity and magnetism.
Yu, Fei; Kurmoo, Mohamedally; Zhuang, Gui-Lin; Zuo, Jing-Lin; Chemical science 9 (2018) 7498–7504; doi:10.1039/c8sc02851f

data_1549731
_publ_section_title
;
 Hierarchical tandem assembly of planar [3\\times 3] building units into
 {3\\times [3\\times 3]} oligomers: mixed-valency, electrical conductivity
 and magnetism.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              7498
_journal_page_last               7504
_journal_paper_doi               10.1039/c8sc02851f
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C294 H180 Cu27 N114 O4 S'
_chemical_formula_weight         7121.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-05-21 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.581(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7327(3)
_cell_length_b                   47.3434(8)
_cell_length_c                   51.2702(8)
_cell_measurement_reflns_used    23466
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      62.5220
_cell_measurement_theta_min      3.3750
_cell_volume                     35448.2(11)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker Apex DUO'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            119469
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        65.133
_diffrn_reflns_theta_max         65.133
_diffrn_reflns_theta_min         3.388
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.258
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             14292
_exptl_crystal_size_max          0.180
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_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.835
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_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
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_refine_ls_number_reflns         58600
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+135.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1412
_reflns_Friedel_coverage         0.000
_reflns_number_gt                40141
_reflns_number_total             58600
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02851f2.cif
_cod_data_source_block           Cu27
_cod_depositor_comments
'Adding full bibliography for 1549730--1549731.cif.'
_cod_database_code               1549731
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.687
_shelx_estimated_absorpt_t_max   0.728
_shelx_res_checksum              88964
_shelx_fab_checksum              9572