An allosteric photoredox catalyst inspired by photosynthetic machinery
Alejo M. Lifschitz; Ryan M. Young; Jose Mendez-Arroyo; Charlotte L. Stern; C. Michael McGuirk; Michael R. Wasielewski; Chad A. Mirkin; Nature Communications 6 (2015) 6541–; doi:10.1038/ncomms7541

data_1548309
_publ_section_title
;
 An allosteric photoredox catalyst inspired by photosynthetic machinery
;
_journal_name_full               'Nature Communications'
_journal_page_first              6541
_journal_paper_doi               10.1038/ncomms7541
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety
'C154 H142 B2 F12 N8 P4 Rh2 S4 Zn, 2(C F3 O3 S)'
_chemical_formula_sum            'C156 H142 B2 F18 N8 O6 P4 Rh2 S6 Zn'
_chemical_formula_weight         3175.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                107.517(4)
_cell_angle_beta                 110.288(4)
_cell_angle_gamma                96.416(4)
_cell_formula_units_Z            1
_cell_length_a                   15.6349(9)
_cell_length_b                   18.4356(12)
_cell_length_c                   21.7530(15)
_cell_measurement_reflns_used    6139
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.756
_cell_measurement_theta_min      3.933
_cell_volume                     5442.2(7)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.542
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.1211
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14784
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         50.849
_diffrn_reflns_theta_min         2.590
_diffrn_source                   microsource
_diffrn_standards_number         .
_exptl_absorpt_coefficient_mu    2.620
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.5457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0799 before and 0.0483 after correction.
The Ratio of minimum to maximum transmission is 0.7269.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    0.969
_exptl_crystal_description       plate
_exptl_crystal_F_000             1630
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.023
_refine_diff_density_max         2.863
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.333
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         10661
_refine_ls_number_restraints     960
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.1940
_refine_ls_R_factor_gt           0.1434
_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          0.3731
_refine_ls_wR_factor_ref         0.4064
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5820
_reflns_number_total             10661
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            3.cif
_cod_data_source_block           3
_cod_original_cell_volume        5442.2(6)
_cod_database_code               1548309
_shelx_estimated_absorpt_t_max   0.942
_shelx_estimated_absorpt_t_min   0.699
_shelx_res_checksum              24742
_shelx_hkl_checksum              32706