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_4345506
_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            'C21.5 H9 Ce Cl Mn N2 O9'
_chemical_formula_weight         669.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                111.712(8)
_cell_angle_beta                 90.526(8)
_cell_angle_gamma                114.312(8)
_cell_formula_units_Z            2
_cell_length_a                   9.888(3)
_cell_length_b                   10.582(3)
_cell_length_c                   12.887(4)
_cell_measurement_reflns_used    922
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1120.7(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8923
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.467
_diffrn_reflns_theta_min         1.733
_exptl_absorpt_coefficient_mu    2.745
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.620
_refine_diff_density_min         -2.563
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       0.0223(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5413
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+16.4591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4599
_reflns_number_total             5413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b03138_si_005.cif
_cod_data_source_block           05052016_0m
_cod_original_cell_volume        1120.8(6)
_cod_original_formula_sum        'C21.50 H9 Ce Cl Mn N2 O9'
_cod_database_code               4345506
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.684
_shelx_estimated_absorpt_t_max   0.875
_shelx_res_checksum              14532
_shelx_hkl_checksum              83539