Energy Transfer on Demand: Photoswitch-Directed Behavior of Metal-Porphyrin Frameworks.
Williams, Derek E.; Rietman, Joseph A.; Maier, Josef M.; Tan, Rui; Greytak, Andrew B.; Smith, Mark D.; Krause, Jeanette A.; Shustova, Natalia B.; Journal of the American Chemical Society 136 (2014) 11886–; doi:10.1021/ja505589d

data_4122461
_publ_section_title
;
 Energy Transfer on Demand: Photoswitch-Directed Behavior of
 Metal-Porphyrin Frameworks.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11886
_journal_paper_doi               10.1021/ja505589d
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C48 H24 N6 O9 Zn3'
_chemical_formula_sum            'C48 H24 N6 O9 Zn3'
_chemical_formula_weight         1024.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.710(3)
_cell_length_b                   16.710(3)
_cell_length_c                   29.890(9)
_cell_measurement_reflns_used    4329
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.93
_cell_measurement_theta_min      2.66
_cell_volume                     8346(3)
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX 2 v2014.1'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.03330
_diffrn_reflns_av_R_equivalents  0.1152
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30876
_diffrn_reflns_theta_full        31.39
_diffrn_reflns_theta_max         31.39
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_correction_T_min  0.8609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, v. 2.10, Bruker AXS, Madison, WI'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'squre plates'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         2539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                1539
_reflns_number_total             2539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja505589d_si_003.cif
_cod_data_source_block           tet1
_cod_depositor_comments
'Adding full bibliography for 4122460--4122461.cif.'
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4122461