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_7133569
_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         'Br C15 Mn N6 O3'
_chemical_formula_sum            'C15 Br Mn N6 O3'
_chemical_formula_weight         447.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-14
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2023-01-14 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   50.2984(12)
_cell_length_b                   6.8837(2)
_cell_length_c                   9.6648(3)
_cell_measurement_reflns_used    9218
_cell_measurement_temperature    104.00(10)
_cell_measurement_theta_max      23.1110
_cell_measurement_theta_min      1.6340
_cell_volume                     3346.33(16)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.956
_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     22.27 222.27   0.50    5.00  16.75 -18.39 -31.50    --   400
  2  \w   -119.86  16.64   0.50    5.00    --  -18.39 -59.25-135.92  273
  3  \w    -73.83   0.17   0.50    5.00    --  -18.39  94.56  73.16  148
  4  \w   -119.86  16.64   0.50    5.00    --  -18.39 -59.25  20.08  273
  5  \w    -73.83   0.17   0.50    5.00    --  -18.39  94.56 145.16  148
  6  \w    -73.83   0.17   0.50    5.00    --  -18.39  94.56   1.16  148
  7  \w   -119.86  16.64   0.50    5.00    --  -18.39 -59.25  71.08  273
;
_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      0.0124347000
_diffrn_orient_matrix_UB_12      0.0687829000
_diffrn_orient_matrix_UB_13      -0.0045895000
_diffrn_orient_matrix_UB_21      -0.0291706000
_diffrn_orient_matrix_UB_22      -0.0205507000
_diffrn_orient_matrix_UB_23      -0.0129265000
_diffrn_orient_matrix_UB_31      -0.0981436000
_diffrn_orient_matrix_UB_32      0.0148789000
_diffrn_orient_matrix_UB_33      0.0032776000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1410
_diffrn_reflns_av_unetI/netI     0.1385
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       75
_diffrn_reflns_limit_h_min       -75
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            81284
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.128
_diffrn_reflns_theta_min         1.619
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.205
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57695
_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            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         9.325
_refine_diff_density_min         -2.194
_refine_diff_density_rms         0.475
_refine_ls_abs_structure_details
;
 Flack x determined using 2006 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.331(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.017
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         11714
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.016
_refine_ls_R_factor_all          0.2535
_refine_ls_R_factor_gt           0.1739
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3836
_refine_ls_wR_factor_ref         0.4032
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.876
_reflns_number_gt                6886
_reflns_number_total             11714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03202k2.cif
_cod_data_source_block           ard_ma_mn1_fs_autored
_cod_depositor_comments
'Adding full bibliography for 7133568--7133569.cif.'
_cod_database_code               7133569
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.719
_shelx_estimated_absorpt_t_min   0.596
_olex2_refinement_description
;
;
_shelx_res_checksum              14209
_shelx_hkl_checksum              32867
_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 1.557
_oxdiff_exptl_absorpt_empirical_full_min 0.557