Stacking Interactions Drive Selective Self-Assembly and Self-Sorting of Pyrene-Based M(II)4L6 Architectures.
Ronson, Tanya K.; Roberts, Derrick A.; Black, Samuel P.; Nitschke, Jonathan R.; Journal of the American Chemical Society 137 (2015) 14502–14512; doi:10.1021/jacs.5b09920

data_4129728
_publ_section_title
;
 Stacking Interactions Drive Selective Self-Assembly and Self-Sorting of
 Pyrene-Based M(II)4L6 Architectures.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14502
_journal_page_last               14512
_journal_paper_doi               10.1021/jacs.5b09920
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
'C240 H156 Co4 N24, 7(C2 F6 N O4 S2), B F4, 7.5(C6 H6), 4(C2 H3 N)'
_chemical_formula_sum            'C307 H213 B Co4 F46 N35 O28 S14'
_chemical_formula_weight         6409.48
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.2710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.1104(14)
_cell_length_b                   24.4159(13)
_cell_length_c                   47.001(2)
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      101.049
_cell_measurement_theta_min      5.128
_cell_volume                     29483(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            130641
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        50.600
_diffrn_reflns_theta_max         50.600
_diffrn_reflns_theta_min         2.496
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.533
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.6340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             13100
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.012
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3699
_refine_ls_number_reflns         30685
_refine_ls_number_restraints     4512
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.1112
_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^+100.0000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2949
_refine_ls_wR_factor_ref         0.3136
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22515
_reflns_number_total             30685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b09920_si_002.cif
_cod_data_source_block           jn1410_sq_d
_cod_original_cell_volume        29484(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4129728
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.959
_shelxl_version_number           2013-2
_shelx_res_checksum              64374
_shelx_hkl_checksum              36383