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_1548308
_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         'C80 H70 N4 P2 S2 Zn'
_chemical_formula_sum            'C80 H70 N4 P2 S2 Zn'
_chemical_formula_weight         1278.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 123.051(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.4395(15)
_cell_length_b                   18.7648(11)
_cell_length_c                   16.3621(9)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.985
_cell_measurement_theta_min      3.586
_cell_volume                     7318.9(7)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_diffrn_ambient_temperature      100.05
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56300
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.04
_diffrn_reflns_theta_min         2.99
_diffrn_source                   microsource
_diffrn_standards_number         .
_exptl_absorpt_coefficient_mu    1.745
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0749 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.8363.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       plate
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.393
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1006P)^2^+12.2253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1661
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5371
_reflns_number_total             6214
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           1
_cod_database_code               1548308
_shelx_estimated_absorpt_t_max   0.932
_shelx_estimated_absorpt_t_min   0.547
_shelx_res_checksum              43991
_shelx_hkl_checksum              41420