Pathway-Dependent Post-assembly Modification of an Anthracene-Edged M(II)4L6 Tetrahedron.
Ronson, Tanya K.; Pilgrim, Ben S.; Nitschke, Jonathan R.; Journal of the American Chemical Society 138 (2016) 10417–10420; doi:10.1021/jacs.6b06710

data_4130784
_publ_section_title
;
 Pathway-Dependent Post-assembly Modification of an Anthracene-Edged
 M(II)4L6 Tetrahedron.
;
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10417
_journal_page_last               10420
_journal_paper_doi               10.1021/jacs.6b06710
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety
'C228 H156 Fe4 N24, 8(Sb F6), 7(C2 H3 N), 2(C6 H14 O)'
_chemical_formula_sum            'C254 H205 F48 Fe4 N31 O2 Sb8'
_chemical_formula_weight         5832.88
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                102.0110(10)
_cell_angle_beta                 93.5620(10)
_cell_angle_gamma                100.8430(10)
_cell_formula_units_Z            2
_cell_length_a                   22.5576(4)
_cell_length_b                   25.9536(4)
_cell_length_c                   26.6117(4)
_cell_measurement_reflns_used    35002
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      68.7860
_cell_measurement_theta_min      2.7060
_cell_volume                     14883.3(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_l_max       30
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_diffrn_reflns_number            185236
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        63.686
_diffrn_reflns_theta_max         63.686
_diffrn_reflns_theta_min         1.707
_exptl_absorpt_coefficient_mu    7.859
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.5259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.340
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_refine_diff_density_max         1.420
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.340
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3046
_refine_ls_number_reflns         48811
_refine_ls_number_restraints     6445
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0973
_refine_ls_shift/su_max          0.005
_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          0.3060
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                39738
_reflns_number_total             48811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b06710_si_002.cif
_cod_data_source_block           jnb27_sq
_cod_database_code               4130784
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.164
_shelx_estimated_absorpt_t_max   0.428
_shelx_res_checksum              17778
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