Heterotrimetallic compounds containing Mo-M-Li [M = K, Rb and Cs] clusters: synthesis, structure, bonding, aromaticity and theoretical investigations of Li2M2 [M = K and Rb] and Cs4 rings.
Deb, Dibakar; Duley, Soma; Radenković, Slavko; Bultinck, Patrick; Chattaraj, Pratim K.; Bhattacharjee, Manish; Physical chemistry chemical physics : PCCP 14 (2012) 15579–15592; doi:10.1039/c2cp42105d

data_7215122
_publ_section_title
;
 Heterotrimetallic compounds containing Mo-M-Li [M = K, Rb and Cs]
 clusters: synthesis, structure, bonding, aromaticity and theoretical
 investigations of Li2M2 [M = K and Rb] and Cs4 rings.
;
_journal_issue                   44
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              15579
_journal_page_last               15592
_journal_paper_doi               10.1039/c2cp42105d
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C6 H10 Li2 Mo1 N1 O11 Rb1'
_chemical_formula_sum            'C6 H10 Li2 Mo N O11 Rb'
_chemical_formula_weight         467.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_date             2011-07-18T11:17:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.7070(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9395(4)
_cell_length_b                   8.6813(4)
_cell_length_c                   20.6799(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     1415.61(12)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.902
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20070
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         31.18
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    4.396
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.301
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.9924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                3350
_reflns_number_total             4578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cp42105d.txt
_cod_data_source_block           struct1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C6 H10 Li2 Mo1 N1 O11 Rb1'
_cod_database_code               7215122