Bis(1,10-phenanthroline)(2,2,6,6-tetramethylheptane-3,5-dionato)potassium(I) benzene sesquisolvate
Tsymbarenko, Dmitry M.; Korsakov, Igor E.; Kaul, Andrey R.; Kemnitz, Erhard; Troyanov, Sergey I.; Acta Crystallographica Section E 63 (2007) m2195–m2195; doi:10.1107/S1600536807034988

data_2214792
_publ_section_title
;
 Bis(1,10-phenanthroline)(2,2,6,6-tetramethylheptane-3,5-dionato)potassium(I)
 benzene sesquisolvate
;
_journal_coeditor_code           LH2459
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2195
_journal_page_last               m2195
_journal_paper_doi               10.1107/S1600536807034988
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[K (C11 H19 O2) (C12 H8 N2)2] , 1.5C6 H6'
_chemical_formula_moiety         'C35 H35 K N4 O2 , 1.5C6 H6'
_chemical_formula_sum            'C44 H44 K N4 O2'
_chemical_formula_weight         699.93
_chemical_name_common
'(dipivaloylmethanato)bis(1,10-phenanthroline)potassium benzene solvate'
_chemical_name_systematic
;
Bis(1,10-phenanthroline)(2,2,6,6-tetramethylheptane-3,5-dionato)potassium(I)
benzene sesquisolvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.110(2)
_cell_length_b                   22.419(5)
_cell_length_c                   17.099(3)
_cell_measurement_reflns_used    11312
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      4
_cell_volume                     3832.5(14)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1996)'
_computing_data_reduction        IPDS
_computing_molecular_graphics    'DIAMOND (Bergerhoff <i>et al.</i>,  1996)'
_computing_publication_material  'publCIF (Version 1.0c; Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.0866
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26291
_diffrn_reflns_theta_full        28.66
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         9857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.05P)^2^+] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                6012
_reflns_number_total             9857
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2459.cif
_cod_data_source_block           I
_cod_original_cell_volume        3832.5(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214792
_cod_database_fobs_code          2214792