A cyanide-bridged di-manganese carbonyl complex that photochemically reduces CO<sub>2</sub> to CO.
Kuo, Hsin-Ya; Lee, Tia S.; Chu, An T.; Tignor, Steven E.; Scholes, Gregory D.; Bocarsly, Andrew B.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 1226–1236; doi:10.1039/c8dt03358g

data_7047777
_publ_section_title
;
 A cyanide-bridged di-manganese carbonyl complex that photochemically
 reduces CO<sub>2</sub> to CO.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1226
_journal_page_last               1236
_journal_paper_doi               10.1039/c8dt03358g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         C29H20Cl5Mn2N5O10
_chemical_formula_sum            'C29 H20 Cl5 Mn2 N5 O10'
_chemical_formula_weight         885.63
_chemical_name_common            HK1
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-19 deposited with the CCDC.
2018-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.7260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0681(4)
_cell_length_b                   30.9567(10)
_cell_length_c                   11.5924(4)
_cell_measurement_reflns_used    9605
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.4814
_cell_measurement_theta_min      2.2248
_cell_volume                     3578.2(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Photon 100 CMOS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            97453
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.141
_diffrn_reflns_theta_min         2.058
_diffrn_source                   'ImuS micro--focus source'
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'translucent pale yellow'
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1776
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane and n-hexane'
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.389
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         13570
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+3.2110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11689
_reflns_number_total             13570
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03358g2.cif
_cod_data_source_block           mo_PDJHK1_0m_a
_cod_depositor_comments          'Adding full bibliography for 7047777.cif.'
_cod_database_code               7047777
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.651
_shelx_estimated_absorpt_t_max   0.771
_shelx_res_checksum              62706