N,N???-Di(tolyl)formamidinate complexes of potassium: studies of ancillary donor imposed molecular and supramolecular structure
Baldamus, Jens; Berghof, Christiane; Cole, Marcus L.; Evans, David J.; Hey-Hawkins, Evamarie; Junk, Peter C.; Journal of the Chemical Society, Dalton Transactions  (2002) 4185–; doi:10.1039/b206165a

data_7011951
_publ_section_title
;
 N,N???-Di(tolyl)formamidinate complexes of potassium: studies of
 ancillary donor imposed molecular and supramolecular structure
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4185
_journal_paper_doi               10.1039/b206165a
_journal_year                    2002
_chemical_formula_sum            'C21 H27 K N2 O1.5'
_chemical_formula_weight         370.54
_chemical_name_common            '[{K2(FTolP)2(THF)3/2}n]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.64(3)
_cell_angle_beta                 105.23(3)
_cell_angle_gamma                99.57(3)
_cell_formula_units_Z            4
_cell_length_a                   11.613(2)
_cell_length_b                   14.042(3)
_cell_length_c                   14.724(3)
_cell_measurement_temperature    123(2)
_cell_volume                     1999.0(11)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'single crystal'
_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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33627
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.9593
_exptl_absorpt_correction_T_min  0.9462
_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    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         9721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                6159
_reflns_number_total             9721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206165a.txt
_cod_data_source_block           Compound_1
_cod_original_cell_volume        1998.9(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011951