Dinuclear PhotoCORMs: Dioxygen-Assisted Carbon Monoxide Uncaging from Long-Wavelength-Absorbing Metal‒Metal-Bonded Carbonyl Complexes
Li, Zhi; Pierri, Agustin E.; Huang, Po-Ju; Wu, Guang; Iretskii, Alexei V.; Ford, Peter C.; Inorganic Chemistry  (2017) –; doi:10.1021/acs.inorgchem.6b03138

data_4345509
_publ_section_title
;
 Dinuclear PhotoCORMs: Dioxygen-Assisted Carbon Monoxide Uncaging from
 Long-Wavelength-Absorbing Metal--Metal-Bonded Carbonyl Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b03138
_journal_year                    2017
_chemical_formula_sum            'C20 H8 Mn N2 O8 Re'
_chemical_formula_weight         645.42
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                88.928(2)
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_cell_angle_gamma                74.441(2)
_cell_formula_units_Z            4
_cell_length_a                   9.6988(9)
_cell_length_b                   11.1599(10)
_cell_length_c                   18.8156(16)
_cell_measurement_reflns_used    682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      2.8
_cell_volume                     1953.3(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21418
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_min         1.087
_exptl_absorpt_coefficient_mu    6.892
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.195
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.197
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0429
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0230P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0660
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7873
_reflns_number_total             9653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b03138_si_002.cif
_cod_data_source_block           b01302015_0m
_cod_database_code               4345509
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.339
_shelx_estimated_absorpt_t_max   0.724
_shelx_res_checksum              4523
_shelx_hkl_checksum              60055