Monometalated tribenzotriquinacene: exo and endo coordination of sodium and potassium with a rigid bowl-shaped hydrocarbon anion
Jan Klett; Chem.Commun. 50 (2014) 7929–; doi:10.1039/C4CC01428F

data_7115286
_publ_section_title
;
 Monometalated tribenzotriquinacene: exo and endo coordination of sodium
 and potassium with a rigid bowl-shaped hydrocarbon anion
;
_journal_name_full               Chem.Commun.
_journal_page_first              7929
_journal_paper_doi               10.1039/C4CC01428F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C37 H45 Na O3'
_chemical_formula_weight         560.72
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.01(2)
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_cell_angle_gamma                93.40(2)
_cell_formula_units_Z            8
_cell_length_a                   10.364(2)
_cell_length_b                   18.028(2)
_cell_length_c                   33.590(3)
_cell_measurement_temperature    100(2)
_cell_volume                     6265.0(15)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54188
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            197816
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.688
_diffrn_reflns_theta_max         70.334
_diffrn_reflns_theta_min         2.455
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1514
_refine_ls_number_reflns         22618
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+1.1602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22254
_reflns_number_total             22618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             7115284
_cod_data_source_file            c4cc01428f2_all.cif
_cod_data_source_block           Go11_a
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7115286
_shelx_estimated_absorpt_t_min   0.874
_shelx_estimated_absorpt_t_max   0.966
_shelxl_version_number           2013-4
_shelx_res_checksum              99299
_shelx_hkl_checksum              74783