Dicatechol cis-dioxomolybdenum(VI): a building block for a lithium cation templated monomer-dimer equilibrium.
Albrecht, Markus; Baumert, Miriam; Klankermayer, Jürgen; Kogej, Michael; Schalley, Christoph A.; Fröhlich, Roland; Dalton transactions (Cambridge, England : 2003)  (2006) 4395–4400; doi:10.1039/b607295j

data_7007557
_publ_section_title
;
 Dicatechol cis-dioxomolybdenum(VI): a building block for a lithium
 cation templated monomer-dimer equilibrium.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4395
_journal_page_last               4400
_journal_paper_doi               10.1039/b607295j
_journal_year                    2006
_chemical_formula_sum            'C38 H48 Li4 Mo2 O26'
_chemical_formula_weight         1140.40
_chemical_name_systematic
;
?
;
_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                75.17(1)
_cell_angle_beta                 79.09(1)
_cell_angle_gamma                72.49(1)
_cell_formula_units_Z            2
_cell_length_a                   11.512(1)
_cell_length_b                   13.150(1)
_cell_length_c                   17.638(1)
_cell_measurement_reflns_used    8584
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      0.41
_cell_volume                     2443.2(4)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'De3nzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30986
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.9155
_exptl_absorpt_correction_T_min  0.7955
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Denzo (Otwinwoski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.566
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         11940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+2.9213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                9362
_reflns_number_total             11940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607295j.txt
_cod_data_source_block           fro3513
_cod_original_cell_volume        2443.2(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007557