A ligand-modulated photostable Mn(I)-carbonyl complex for preferential conversion of CO<sub>2</sub> to CO in water.
Das, Chandan; Ghosh, Suchismita; Biswas, Rathindranath; Lahiri, Goutam K.; Dutta, Arnab; Chemical communications (Cambridge, England) 60 (2024) 10492–10495; doi:10.1039/d4cc03202k

data_7133568
_publ_section_title
;
 A ligand-modulated photostable Mn(I)-carbonyl complex for preferential
 conversion of CO<sub>2</sub> to CO in water.
;
_journal_issue                   76
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10492
_journal_page_last               10495
_journal_paper_doi               10.1039/d4cc03202k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C20 H13 Br Mn N5 O3'
_chemical_formula_sum            'C20 H13 Br Mn N5 O3'
_chemical_formula_weight         506.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-18 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                75.135(4)
_cell_angle_beta                 71.203(4)
_cell_angle_gamma                79.420(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9986(2)
_cell_length_b                   11.2283(5)
_cell_length_c                   12.0453(6)
_cell_measurement_reflns_used    4815
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      23.0090
_cell_measurement_theta_min      1.8760
_cell_volume                     983.78(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \f   -349.73  10.27   1.00    2.00   6.61  -9.84 -31.50    --   360
  2  \w    -61.53  -7.53   1.00    2.00    --   -9.90 104.39 174.60   54
  3  \w    -50.38  22.62   1.00    2.00    --   -9.90  84.14  -3.46   73
  4  \w   -100.81  15.19   1.00    2.00    --   -9.84 -59.25-123.92  116
  5  \w    -54.64   3.36   1.00    2.00    --   -9.90  92.06  49.39   58
  6  \w   -100.81  15.19   1.00    2.00    --   -9.84 -59.25  20.08  116
  7  \f   -339.92  20.08   1.00    2.00  15.81  -9.84 -59.25    --   360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0110954000
_diffrn_orient_matrix_UB_12      0.0124637000
_diffrn_orient_matrix_UB_13      0.0518775000
_diffrn_orient_matrix_UB_21      0.0111024000
_diffrn_orient_matrix_UB_22      0.0624738000
_diffrn_orient_matrix_UB_23      -0.0301185000
_diffrn_orient_matrix_UB_31      -0.0929335000
_diffrn_orient_matrix_UB_32      0.0163091000
_diffrn_orient_matrix_UB_33      0.0212882000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_unetI/netI     0.1318
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46525
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.859
_diffrn_reflns_theta_min         1.827
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         7006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0294P)^2^+0.2916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4020
_reflns_number_total             7006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03202k2.cif
_cod_data_source_block           ard_mn_dipap_autored
_cod_depositor_comments
'Adding full bibliography for 7133568--7133569.cif.'
_cod_database_code               7133568
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.947
_reflns_odcompleteness_completeness 88.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.78
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
;
_shelx_res_checksum              43735
_shelx_hkl_checksum              91796
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.835