Facile purification of the N-heterocyclic carbene precursor [IMesH][Cl] and chloride binding in the solvates [IMesH][Cl]�acetone and [IMesH][Cl]�H2O (IMes = 1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene)
Cole, Marcus L.; Junk, Peter C.; CrystEngComm 6 (2004) 173–; doi:10.1039/b403451a

data_7204865
_publ_section_title
;
 Facile purification of the N-heterocyclic carbene precursor
 [IMesH][Cl] and chloride binding in the solvates
 [IMesH][Cl]&#xFFFD;acetone and [IMesH][Cl]&#xFFFD;H2O (IMes =
 1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene)
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              173
_journal_paper_doi               10.1039/b403451a
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C21 H27 Cl N2 O'
_chemical_formula_weight         358.90
_chemical_name_common            (IMesH)(Cl).H2O
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3198(17)
_cell_length_b                   15.400(3)
_cell_length_c                   15.635(3)
_cell_measurement_temperature    123(2)
_cell_volume                     1976.3(7)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Nonius
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16160
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.9603
_exptl_absorpt_correction_T_min  0.9603
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'performed as part of the DENZO-SMN package'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'regular blocks'
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.273
_refine_ls_shift/su_mean         0.043
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.3922P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                4699
_reflns_number_total             5968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403451a.txt
_cod_data_source_block           compound_1
_cod_original_cell_volume        1976.4(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7204865