Asymmetric Catalysis with Organic Azides and Diazo Compounds Initiated by Photoinduced Electron Transfer.
Huang, Xiaoqiang; Webster, Richard D.; Harms, Klaus; Meggers, Eric; Journal of the American Chemical Society 138 (2016) 12636–12642; doi:10.1021/jacs.6b07692

data_4130873
_publ_section_title
;
 Asymmetric Catalysis with Organic Azides and Diazo Compounds Initiated by
 Photoinduced Electron Transfer.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12636
_journal_page_last               12642
_journal_paper_doi               10.1021/jacs.6b07692
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C52 H47 N4 O Rh S2'
_chemical_formula_sum            'C52 H47 N4 O Rh S2'
_chemical_formula_weight         910.96
_chemical_name_common            hxqC31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.6600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6759(5)
_cell_length_b                   23.0296(9)
_cell_length_c                   16.4573(7)
_cell_measurement_reflns_used    9634
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.3600
_cell_volume                     4420.5(3)
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT V2014/1 (Bruker AXS Inc., 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' '
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       nugget
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
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_refine_diff_density_max         0.413
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10199
_refine_ls_number_restraints     303
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+3.7237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0556
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9143
_reflns_number_total             10199
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b07692_si_003.cif
_cod_data_source_block           hxqC31_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' 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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4130873
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              58338
_shelx_hkl_checksum              51392