Structural studies of group 1 metal 4-azapentalenyl complexes.
Bermingham, Michael J.; Cloke, F Geoffrey N; Gardiner, Michael G.; Hitchcock, Peter B.; Wise, Lauren E.; Yates, Brian F.; Dalton transactions (Cambridge, England : 2003)  (2005) 1157–1158; doi:10.1039/b500198f

data_7008245
_publ_section_title
;
 Structural studies of group 1 metal 4-azapentalenyl complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1157
_journal_page_last               1158
_journal_paper_doi               10.1039/b500198f
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C17 H24 K1 N3'
_chemical_formula_structural     'C17 H24 K N3'
_chemical_formula_sum            'C17 H24 K N3'
_chemical_formula_weight         309.49
_chemical_name_common            (K(tmeda)(C11H8N))n
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2000-08-19T11:36:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                77.0870(10)
_cell_angle_beta                 82.899(2)
_cell_angle_gamma                82.0080(10)
_cell_formula_units_Z            8
_cell_length_a                   10.1459(2)
_cell_length_b                   17.4901(4)
_cell_length_c                   20.9970(5)
_cell_measurement_reflns_used    58492
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     3579.91(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38395
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.9168
_exptl_absorpt_correction_T_min  0.8912
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         12074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1120P)^2^+5.0713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.222
_refine_ls_wR_factor_ref         0.2407
_reflns_number_gt                9492
_reflns_number_total             12074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b500198f.txt
_cod_data_source_block           jul1700
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008245