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_4129726
_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
'C84 H62 N10 O2 Zn2, 4(C2 F6 N O4 S2), C12 H4 N4, 2(C2 H3 N), 2(H2 O)'
_chemical_formula_sum            'C108 H76 F24 N20 O20 S8 Zn2'
_chemical_formula_weight         2817.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                102.034(7)
_cell_angle_beta                 99.129(6)
_cell_angle_gamma                102.863(6)
_cell_formula_units_Z            1
_cell_length_a                   10.0543(15)
_cell_length_b                   14.692(2)
_cell_length_c                   22.930(3)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    184(2)
_cell_measurement_theta_max      124.914
_cell_measurement_theta_min      9.253
_cell_volume                     3154.0(8)
_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      184(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0281
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21713
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        58.930
_diffrn_reflns_theta_max         58.929
_diffrn_reflns_theta_min         3.314
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.650
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.6442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             1013.0
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         8837
_refine_ls_number_restraints     969
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.000
_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^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2682
_refine_ls_wR_factor_ref         0.2842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7043
_reflns_number_total             8837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b09920_si_006.cif
_cod_data_source_block           jn1430_sq_d
_cod_original_cell_volume        3154.1(8)
_cod_database_code               4129726
_shelx_estimated_absorpt_t_min   0.695
_shelx_estimated_absorpt_t_max   0.781
_shelxl_version_number           2014/6
_shelx_res_checksum              89899
_shelx_hkl_checksum              82889