Three water-soluble copper(II) <i>N</i>-heterocyclic carbene complexes: toward copper-catalyzed ketone reduction under sustainable conditions.
Sharma, Mitu; Perkins, Amanda M.; Awoyemi, Raymond Femi; Schmittou, Allison N.; Raju, Selvam; Pierce, Brad S.; Donnadieu, Bruno; Wipf, David O.; Stokes, Sean L.; Emerson, Joseph P.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 3180–3190; doi:10.1039/d3dt03406b

data_7715042
_publ_section_title
;
 Three water-soluble copper(II) <i>N</i>-heterocyclic carbene complexes:
 toward copper-catalyzed ketone reduction under sustainable conditions.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3180
_journal_page_last               3190
_journal_paper_doi               10.1039/d3dt03406b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C17 H17 Cu F6 N4 O2 P'
_chemical_formula_sum            'C17 H17 Cu F6 N4 O2 P'
_chemical_formula_weight         517.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-15 deposited with the CCDC.	2023-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.6770(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0314(3)
_cell_length_b                   17.4564(4)
_cell_length_c                   9.0216(2)
_cell_measurement_reflns_used    1866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.489
_cell_measurement_theta_min      3.490
_cell_volume                     1994.05(8)
_computing_cell_refinement       'APEX4 v2021 4.0'
_computing_data_collection       'APEX4 v2021.4.0'
_computing_data_reduction        'Saint, APEX v2021.4.0.'
_computing_molecular_graphics    'Mercury V.4.2.0,POV-Ray v 3.7'
_computing_publication_material  'APEX3 v202.4.0'
_computing_structure_refinement  SHELXTL-2018/3
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS D8 Venture  '
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23796
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.489
_diffrn_reflns_theta_min         3.490
_exptl_absorpt_coefficient_mu    3.045
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+8.2561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3172
_reflns_number_total             4057
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03406b2.cif
_cod_data_source_block           C_JE_002
_cod_depositor_comments
'Adding full bibliography for 7715042--7715043.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715042
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.936
_shelx_res_checksum              16063
_shelx_hkl_checksum              45140