Exploring the reductive CO<sub>2</sub> fixation with amines and hydrosilanes using readily available Cu(II) NHC-phenolate catalyst precursors.
Meloni, Giammarco; Morgan, Luca; Cappelletti, David; Bevilacqua, Matteo; Graiff, Claudia; Pinter, Piermaria; Biffis, Andrea; Tubaro, Cristina; Baron, Marco; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18128–18140; doi:10.1039/d4dt02936d

data_7717283
_publ_section_title
;
 Exploring the reductive CO<sub>2</sub> fixation with amines and
 hydrosilanes using readily available Cu(II) NHC-phenolate catalyst
 precursors.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18128
_journal_page_last               18140
_journal_paper_doi               10.1039/d4dt02936d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C21 H24 Br Cu N2 O'
_chemical_formula_weight         463.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-07-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.323(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9866(3)
_cell_length_b                   12.9150(3)
_cell_length_c                   10.0896(2)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      9
_cell_volume                     2082.61(7)
_computing_cell_refinement       'APEX-3 (2015)'
_computing_data_collection       'APEX-3 (2015)'
_computing_data_reduction        'SAINT (2015)'
_computing_molecular_graphics    'Mercury CSD 3.10.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       'phi & omega scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27598
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.121
_diffrn_reflns_theta_min         6.172
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.807
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX II SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 1799 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4015
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0907P)^2^+0.9490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1189
_reflns_Friedel_coverage         0.969
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                3833
_reflns_number_total             4015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02936d2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

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

 Adding full bibliography for 7717282--7717283.cif.
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7717283
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              95478
_shelx_hkl_checksum              34642