Attenuation of reactivity by product solvation: Synthesis and molecular structure of [K{(η6-Mes)NC(H)N(Mes)}{(η6-Mes)NHC(H)N(Mes)], the first formamidinate complex of potassium
Baldamus, Jens; Berghof, Christiane; Cole, Marcus L.; Evans, David J.; Hey-Hawkins, Evamarie; Junk, Peter C.; Journal of the Chemical Society, Dalton Transactions  (2002) 2802–; doi:10.1039/b204224j

data_7011805
_publ_section_title
;
 Attenuation of reactivity by product solvation: Synthesis and
 molecular structure of
 [K{(\h6-Mes)NC(H)N(Mes)}{(\h6-Mes)NHC(H)N(Mes)], the first
 formamidinate complex of potassium
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2802
_journal_paper_doi               10.1039/b204224j
_journal_year                    2002
_chemical_formula_moiety         'C38 H47 K N4, 0.5(C7 H7), 0.5(C7 H8)'
_chemical_formula_sum            'C45 H55 K N4'
_chemical_formula_weight         691.03
_chemical_name_common            '[K{FMes}{HFMes}].toluene'
_chemical_name_systematic
;
N, N'-di(2, 4, 6 - trimethylphenyl)formamidinato, N, N'-di(2, 4, 6 -
trimethylphenyl)formamidino potassium toluene solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 122.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.735(8)
_cell_length_b                   10.191(2)
_cell_length_c                   23.027(5)
_cell_measurement_temperature    150(2)
_cell_volume                     8294(4)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'X -Seed'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61834
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.9530
_exptl_absorpt_correction_T_min  0.9380
_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    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         9437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                5766
_reflns_number_total             9437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204224j.txt
_cod_data_source_block           D
_cod_original_cell_volume        8293(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7011805