Pronounced electronic modulation of geometrically-regulated metalloenediyne cyclization.
Lindahl, Sarah E.; Metzger, Erin M.; Chen, Chun-Hsing; Pink, Maren; Zaleski, Jeffrey M.; Chemical science 16 (2024) 255–279; doi:10.1039/d4sc05396f

data_1573287
_publ_section_title
;
 Pronounced electronic modulation of geometrically-regulated
 metalloenediyne cyclization.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              255
_journal_page_last               279
_journal_paper_doi               10.1039/d4sc05396f
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C42 H40 O2 P2, C H2 Cl2'
_chemical_formula_sum            'C43 H42 Cl2 O2 P2'
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-05-13 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_computing_cell_refinement       'APEX II v2014.11-0 (Bruker, 2014)'
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'0.50 degree frames measured for 5 seconds each'
_diffrn_measurement_device       'APEX Kappa Duo'
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_diffrn_radiation_monochromator  graphite
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_exptl_absorpt_coefficient_mu    0.281
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_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2016'
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_refine_ls_extinction_method     none
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_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^)+(0.0604P)^2^+2.4590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1316
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_reflns_number_gt                9575
_reflns_number_total             11598
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 1573286--1573297.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1573287
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.918
_shelx_res_checksum              47068