Cerium Photosensitizers: Structure-Function Relationships and Applications in Photocatalytic Aryl Coupling Reactions.
Yin, Haolin; Carroll, Patrick J.; Manor, Brian C.; Anna, Jessica M.; Schelter, Eric J.; Journal of the American Chemical Society 138 (2016) 5984–5993; doi:10.1021/jacs.6b02248

data_4125049
_publ_section_title
;
 Cerium Photosensitizers: Structure-Function Relationships and
 Applications in Photocatalytic Aryl Coupling Reactions.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5984
_journal_page_last               5993
_journal_paper_doi               10.1021/jacs.6b02248
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C57 H140 Ce2 I2 N12 Si8'
_chemical_formula_weight         1752.57
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_cell_angle_gamma                114.368(3)
_cell_formula_units_Z            1
_cell_length_a                   12.4517(8)
_cell_length_b                   13.3196(9)
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_cell_volume                     2180.2(3)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
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_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_number            43917
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_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.886
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
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_refine_diff_density_max         2.155
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         9953
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0184P)^2^+4.1783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                9131
_reflns_number_total             9953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b02248_si_002.cif
_cod_data_source_block           UP4739
_cod_depositor_comments
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The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity' tag as specified in the
replacement file
'/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4125048--4125054.cif.
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_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               4125049