Iron-Mediated Coupling of Carbon Dioxide and Ethylene: Macrocyclic Metallalactones Enable Access to Various Carboxylates.
Rummelt, Stephan M.; Zhong, Hongyu; Korobkov, Ilia; Chirik, Paul J.; Journal of the American Chemical Society 140 (2018) 11589–11593; doi:10.1021/jacs.8b07558

data_4132946
_publ_section_title
;
 Iron-Mediated Coupling of Carbon Dioxide and Ethylene: Macrocyclic
 Metallalactones Enable Access to Various Carboxylates.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11589
_journal_page_last               11593
_journal_paper_doi               10.1021/jacs.8b07558
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C36 H48 Fe N3 O2'
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_space_group_name_Hall           '-P 2ybc'
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_cell_angle_beta                 104.0380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   21.2749(8)
_cell_length_c                   13.2088(5)
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_cell_measurement_temperature    100(2)
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_cell_volume                     3335.4(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS BRUKER AXS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       rod
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.383
_exptl_crystal_size_min          0.226
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+3.6853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1233
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7314
_reflns_number_total             8672
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4132946
_shelxl_version_number           2014-3
_shelx_res_checksum              99908
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