Dinuclear uranium(VI) salen coordination compound: an efficient visible-light-active catalyst for selective reduction of CO<sub>2</sub> to methanol.
Azam, Mohammad; Kumar, Umesh; Olowoyo, Joshua O.; Al-Resayes, Saud I; Trzesowska-Kruszynska, Agata; Kruszynski, Rafal; Islam, Mohammad Shahidul; Khan, Mohammad Rizwan; Adil, S. F.; Siddiqui, Mohammad Rafique; Al-Harthi, Fahad Ahmed; Alinzi, Abdul Karim; Wabaidur, Saikh Mohammad; Siddiqui, Masoom Raza; Shaik, Mohammed Rafi; Jain, Suman L.; Farkhondehfal, M. Amin; Hernàndez, Simelys; Dalton transactions (Cambridge, England : 2003) 49 (2020) 17243–17251; doi:10.1039/d0dt02620d

data_7706126
_publ_section_title
;
 Dinuclear uranium(VI) salen coordination compound: an efficient
 visible-light-active catalyst for selective reduction of CO<sub>2</sub>
 to methanol.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17243
_journal_page_last               17251
_journal_paper_doi               10.1039/d0dt02620d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C42 H48 N4 O12 U2, 2(C2 H3 N)'
_chemical_formula_sum            'C46 H54 N6 O12 U2'
_chemical_formula_weight         1359.01
_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   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-07 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                82.0310(13)
_cell_angle_beta                 84.2723(13)
_cell_angle_gamma                89.8078(14)
_cell_formula_units_Z            2
_cell_length_a                   8.95682(16)
_cell_length_b                   14.2454(2)
_cell_length_c                   18.8663(3)
_cell_measurement_reflns_used    36344
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      78.6120
_cell_measurement_theta_min      3.7040
_cell_volume                     2371.93(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_molecular_graphics
;XP in SHELXTL (Sheldrick, 2008)
 ORTEP-3 W v. 1.062 (Farrugia 2012)
;
_computing_publication_material
;SHELXL-2014/7 (Sheldrick, 2015b) and
 PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -57.00  27.00   0.50    0.25    --  -50.21  38.00 150.00  168
  2  \w   -125.00 -70.00   0.50    0.25    --  -50.21-125.00 -90.00  110
  3  \w    -63.00  22.00   0.50    0.25    --  -50.21  57.00 -90.00  170
  4  \w   -127.00 -44.00   0.50    0.25    --  -50.21 -38.00   0.00  166
  5  \w   -122.00 -38.00   0.50    0.25    --  -50.21 -57.00 -90.00  168
  6  \w   -125.00 -70.00   0.50    0.25    --  -50.21-125.00-120.00  110
  7  \w   -127.00 -44.00   0.50    0.25    --  -50.21 -38.00 -60.00  166
  8  \w     -5.00  81.00   0.50    0.25    --   50.21 -99.00 150.00  172
  9  \w     99.00 178.00   0.50    0.50    --  105.75  30.00  30.00  158
 10  \w     30.00  78.00   0.50    0.50    --  105.75 -45.00-120.00   96
 11  \w     99.00 178.00   0.50    0.50    --  105.75  30.00  60.00  158
 12  \w     28.00  64.00   0.50    0.50    --  105.75 -30.00  90.00   72
 13  \w     30.00  78.00   0.50    0.50    --  105.75 -45.00-150.00   96
 14  \w     29.00 110.00   0.50    0.50    --  105.75 -95.00  90.00  162
 15  \w    100.00 178.00   0.50    0.50    --  105.75  15.00 150.00  156
 16  \w     28.00  64.00   0.50    0.50    --  105.75 -30.00 120.00   72
 17  \w     29.00 110.00   0.50    0.50    --  105.75 -95.00   0.00  162
 18  \w     32.00 126.00   0.50    0.50    --  105.75 -77.00-150.00  188
 19  \w     29.00 110.00   0.50    0.50    --  105.75 -95.00 -60.00  162
 20  \w     99.00 178.00   0.50    0.50    --  105.75  30.00  90.00  158
 21  \w     30.00 116.00   0.50    0.50    --  105.75-111.00 -30.00  172
 22  \w     29.00 110.00   0.50    0.50    --  105.75 -95.00-150.00  162
 23  \w    100.00 178.00   0.50    0.50    --  105.75  15.00   0.00  156
 24  \w     35.00 120.00   0.50    0.50    --  105.75 -61.00  90.00  170
 25  \w     28.00  64.00   0.50    0.50    --  105.75 -30.00  60.00   72
 26  \w     30.00 116.00   0.50    0.50    --  105.75-111.00   0.00  172
 27  \w     30.00  78.00   0.50    0.50    --  105.75 -45.00   0.00   96
 28  \w     30.00  78.00   0.50    0.50    --  105.75 -45.00-180.00   96
 29  \w     32.00 126.00   0.50    0.50    --  105.75 -77.00  90.00  188
 30  \w     35.00 120.00   0.50    0.50    --  105.75 -61.00   0.00  170
 31  \w     30.00 116.00   0.50    0.50    --  105.75-111.00-150.00  172
 32  \w     35.00 109.00   0.50    0.50    --  105.75 -95.00  30.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0153145000
_diffrn_orient_matrix_UB_12      0.0213292000
_diffrn_orient_matrix_UB_13      -0.0827305000
_diffrn_orient_matrix_UB_21      0.1302893000
_diffrn_orient_matrix_UB_22      -0.0705764000
_diffrn_orient_matrix_UB_23      -0.0038356000
_diffrn_orient_matrix_UB_31      -0.1125823000
_diffrn_orient_matrix_UB_32      -0.0805591000
_diffrn_orient_matrix_UB_33      -0.0029288000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39298
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         79.112
_diffrn_reflns_theta_min         3.661
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    19.634
_exptl_absorpt_correction_T_max  0.517
_exptl_absorpt_correction_T_min  0.209
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_meas      1.86
_exptl_crystal_density_method    'Berman density torsion balance'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.982
_refine_diff_density_min         -1.503
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       0.00065(3)
_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   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         10051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+7.6050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10031
_reflns_number_total             10051
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02620d2.cif
_cod_data_source_block           maz_n40
_cod_database_code               7706126
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              90688