An isomeric pair of fluoride-bridged cyclic dimolybdenum triads.
Cotton, F. Albert; Liu, Chun Y.; Murillo, Carlos A.; Zhao, Qinliang; Inorganic chemistry 45 (2006) 9480–9486; doi:10.1021/ic061525g

data_4350587
_publ_section_title
;
 An isomeric pair of fluoride-bridged cyclic dimolybdenum triads.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9480
_journal_page_last               9486
_journal_paper_doi               10.1021/ic061525g
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         '[Mo2(C15H15N2O2)2]3F6[(C6H5)4B],2CH2Cl2'
_chemical_formula_sum            'C116 H114 B Cl4 F6 Mo6 N12 O12'
_chemical_formula_weight         2710.44
_chemical_name_common            '[Mo2(DAniF)2]3F6(ph4B),2CH2Cl2'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.590(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.923(3)
_cell_length_b                   28.670(4)
_cell_length_c                   20.496(3)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.276
_cell_measurement_theta_min      2.186
_cell_volume                     11576(3)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       \w-scans
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61207
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.8831
_exptl_absorpt_correction_T_min  0.7960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5476
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.666
_refine_diff_density_rms
'0.088 =============the end of compound 2=================== ============compound 3================================'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1480
_refine_ls_number_reflns         20385
_refine_ls_number_restraints     167
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+31.9691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                14299
_reflns_number_total             20385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061525gsi20060814_103725.cif
_cod_data_source_block           xl
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4350587