Crystal structure of the [(1,3-dimesityl-1<i>H</i>-imidazol-3-ium-2-yl)methanolato]copper(II) chloride dimer: insertion of formaldehyde into a copper‒carbene bond
Dodds, Christopher A.; Kennedy, Alan R.; Acta Crystallographica Section E 74 (2018) 1369–1372; doi:10.1107/S205698901801201X

data_2242620
_publ_section_title
;
 Crystal structure of the
 [(1,3-dimesityl-1<i>H</i>-imidazol-3-ium-2-yl)methanolato]copper(II)
 chloride dimer: insertion of formaldehyde into a copper--carbene bond
;
_journal_coeditor_code           PJ2057
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1369
_journal_page_last               1372
_journal_paper_doi               10.1107/S205698901801201X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cu2 Cl4 (C22 H26 N2 O)2]'
_chemical_formula_moiety         'C44 H52 Cl4 Cu2 N4 O2'
_chemical_formula_sum            'C44 H52 Cl4 Cu2 N4 O2'
_chemical_formula_weight         937.77
_chemical_name_systematic
Bis[\m-(1,3-dimesityl-1<i>H</i>-imidazol-3-ium-2-yl)methanolato-\k^2^<i>O</i>:<i>O</i>]bis[dichloridocopper(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.705(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1962(8)
_cell_length_b                   13.5321(10)
_cell_length_c                   15.5615(8)
_cell_measurement_reflns_used    2164
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.6618
_cell_measurement_theta_min      3.0046
_cell_volume                     2246.0(3)
_computing_cell_refinement
;
Crysalis PRO (Agilent, 2014)
;
_computing_data_collection
;
Crysalis PRO (Agilent, 2014)
;
_computing_data_reduction
;
Crysalis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10241
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.725
_diffrn_reflns_theta_min         3.011
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       prism
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0526P)^2^+0.3159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                2814
_reflns_number_total             4960
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2057sup1.cif
_cod_data_source_block           I
_cod_database_code               2242620
_shelx_hkl_checksum              69147
_shelx_res_checksum              84683
_cod_database_fobs_code 2242620