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_7715043
_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         'C24 H27 Cu F6 N4 O3 P'
_chemical_formula_sum            'C24 H27 Cu F6 N4 O3 P'
_chemical_formula_weight         628.00
_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   mixed
_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                111.242(6)
_cell_angle_beta                 103.332(6)
_cell_angle_gamma                96.766(5)
_cell_formula_units_Z            2
_cell_length_a                   9.4890(14)
_cell_length_b                   10.9068(16)
_cell_length_c                   14.481(2)
_cell_measurement_reflns_used    1302
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      68.241
_cell_measurement_theta_min      3.427
_cell_volume                     1325.3(3)
_computing_cell_refinement       'APEX4 v2021.4.0'
_computing_data_collection       'APEX4 v2021.4.0'
_computing_data_reduction        'Saint, APEX4 v2021.4.0.'
_computing_molecular_graphics    'Mercury V.4.2.0,POV-Ray v 3.7'
_computing_publication_material  'APEX4 v2021.4.0'
_computing_structure_refinement  SHELXTL-2018/3
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0377
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29336
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_min         3.427
_exptl_absorpt_coefficient_mu    2.432
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.636
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         4812
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+1.3940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4349
_reflns_number_total             4812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03406b2.cif
_cod_data_source_block           cu_c_jm_001
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715042--7715043.cif.
;
_cod_database_code               7715043
_shelx_estimated_absorpt_t_min   0.307
_shelx_estimated_absorpt_t_max   0.781
_shelx_res_checksum              75228
_shelx_hkl_checksum              68369