Unique Manganese Phosphorus Complex with a Mn5P7 Core: Synthesis, Molecular Structure, and Magnetic Properties
Carsten von Hänisch; Florian Weigend; Rodolphe Clérac; Inorganic Chemistry 47 (2008) 1460–1464; doi:10.1021/ic701694f

data_4304212
_publ_section_title
;
Unique Manganese Phosphorus Complex with a Mn5P7 Core: Synthesis, Molecular
Structure, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1460
_journal_page_last               1464
_journal_paper_doi               10.1021/ic701694f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         C69H170Mn5NP7Si9,0.5(C4H10O)
_chemical_formula_sum            'C71 H165 Mn5 N O0.5 P7 Si9'
_chemical_formula_weight         1785.35
_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                96.01(3)
_cell_angle_beta                 91.81(3)
_cell_angle_gamma                99.59(3)
_cell_formula_units_Z            2
_cell_length_a                   14.567(3)
_cell_length_b                   17.121(3)
_cell_length_c                   21.248(4)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.5
_cell_volume                     5190.0(18)
_computing_cell_refinement       'IPDS-Stoe software'
_computing_data_collection       'IPDS-Stoe software'
_computing_data_reduction        'IPDS-Stoe software'
_computing_molecular_graphics    'IPDS-Stoe software'
_computing_publication_material  MS-Word
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.762
_diffrn_measured_fraction_theta_max 0.762
_diffrn_measurement_device_type  IPDS
_diffrn_measurement_method       Omegascan
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20805
_diffrn_reflns_theta_full        25.81
_diffrn_reflns_theta_max         25.81
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0373(18)
_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   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         15231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0684
_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^)+(0.1526P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2043
_reflns_number_gt                11072
_reflns_number_total             15231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701694f.cif
_cod_data_source_block
;
;
_cod_original_cell_volume        5190.2(18)
_cod_original_formula_sum        C71H165Mn5NO0.5P7Si9
_cod_database_code               4304212