Intramolecular Light-Driven Accumulation of Reduction Equivalents by Proton-Coupled Electron Transfer.
Kuss-Petermann, Martin; Orazietti, Margherita; Neuburger, Markus; Hamm, Peter; Wenger, Oliver S.; Journal of the American Chemical Society 139 (2017) 5225–5232; doi:10.1021/jacs.7b01605

data_4131243
_publ_section_title
;
 Intramolecular Light-Driven Accumulation of Reduction Equivalents by
 Proton-Coupled Electron Transfer.
;
_journal_issue                   14
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5225
_journal_page_last               5232
_journal_paper_doi               10.1021/jacs.7b01605
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'C84 H79 N7 O4 Ru, 0.6(C7 H8), 0.2(C H Cl3), 2(N O3)'
_chemical_formula_sum            'C88.4 H84 Cl0.6 N9 O10 Ru'
_chemical_formula_weight         1554.83
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                110.132(4)
_cell_angle_beta                 91.240(4)
_cell_angle_gamma                106.843(4)
_cell_formula_units_Z            2
_cell_length_a                   14.8148(9)
_cell_length_b                   17.1489(10)
_cell_length_c                   17.8927(10)
_cell_measurement_reflns_used    3688
_cell_measurement_temperature    123
_cell_measurement_theta_max      63
_cell_measurement_theta_min      3
_cell_volume                     4047.5(4)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42055
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.560
_diffrn_reflns_theta_min         3.536
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1623.200
_exptl_crystal_recrystallization_method
; 
 
;
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.97
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1173
_refine_ls_number_reflns         14241
_refine_ls_number_restraints     370
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.0013667
_refine_ls_shift/su_mean         0.0000480
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 5.11 6.74 1.94 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2090
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.2088
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              19
_reflns_limit_k_min              -20
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                9377
_reflns_number_total             14302
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0998
_oxford_refine_ls_scale          0.11133(4)
_oxford_reflns_number_all        14243
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            ja7b01605_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4047.5(2)
_cod_original_formula_sum        'C88.40 H84.00 Cl0.60 N9 O10 Ru1'
_cod_database_code               4131243