Direct C-H Carboxylation with Carbon Dioxide Using 1,2,3-Triazol-5-ylidene Copper(I) Complexes.
Inomata, Hiroshi; Ogata, Kenichi; Fukuzawa, Shin-Ichi; Hou, Zhaomin; Organic letters 14 (2012) 3986–3989; doi:10.1021/ol301760n

data_1508336
_publ_section_title
;
 Direct C-H Carboxylation with Carbon Dioxide Using
 1,2,3-Triazol-5-ylidene Copper(I) Complexes.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              3986
_journal_page_last               3989
_journal_paper_doi               10.1021/ol301760n
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C27 H37 Cl Cu N3'
_chemical_formula_sum            'C27 H37 Cl Cu N3'
_chemical_formula_weight         502.61
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.284(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.423(4)
_cell_length_b                   9.935(2)
_cell_length_c                   17.829(5)
_cell_measurement_reflns_used    5971
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     2635.3(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19696
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5996
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0274P)^2^+3.0210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                5069
_reflns_number_total             5996
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol301760n_si_002.cif
_cod_data_source_block           20110511InoDippCunhc3
_cod_original_cell_volume        2635.2(11)
_cod_database_code               1508336