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_4129723
_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
'C236 H148 N28 O8 Zn4, 4(C2 F6 N O4 S2), 4(B F4), 7(C2 H3 N)'
_chemical_formula_sum            'C258 H169 B4 F40 N39 O24 S8 Zn4'
_chemical_formula_weight         5520.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 104.428(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8197(7)
_cell_length_b                   47.047(2)
_cell_length_c                   20.2550(9)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      100.835
_cell_measurement_theta_min      4.881
_cell_volume                     13676.8(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42942
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        50.500
_diffrn_reflns_theta_max         50.498
_diffrn_reflns_theta_min         2.440
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.6044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       block
_exptl_crystal_F_000             5620
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1962
_refine_ls_number_reflns         14011
_refine_ls_number_restraints     4160
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.1020
_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^)+(0.1576P)^2^+53.9177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2670
_refine_ls_wR_factor_ref         0.2844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10438
_reflns_number_total             14011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b09920_si_008.cif
_cod_data_source_block           jn1435_sq_d
_cod_original_cell_volume        13676.9(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4129723
_shelx_estimated_absorpt_t_min   0.684
_shelx_estimated_absorpt_t_max   0.863
_shelxl_version_number           2014/6
_shelx_res_checksum              90107
_shelx_hkl_checksum              41951