A Novel, Tunable Manganese Coordination System Based on a Flexible "Spacer" Unit: Noncovalent Templation Effects
Frank M. Tabellion; S. Russell Seidel; Atta M. Arif; Peter J. Stang; Journal of the American Chemical Society 123 (2001) 11982–11990; doi:10.1021/ja0114310

data_4115822
_publ_section_title
;
 A Novel, Tunable Manganese Coordination System Based on a Flexible
 "Spacer" Unit: Noncovalent Templation Effects
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11982
_journal_page_last               11990
_journal_paper_doi               10.1021/ja0114310
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C60 H44 F24 Mn2 N4 O8'
_chemical_formula_weight         1514.87
_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                69.198(2)
_cell_angle_beta                 72.195(2)
_cell_angle_gamma                73.270(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6022(6)
_cell_length_b                   15.4929(6)
_cell_length_c                   17.3102(5)
_cell_measurement_reflns_used    38286
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     3180.2(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGx, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF99
_diffrn_ambient_temperature      200(1)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20985
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.48
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.9350
_exptl_absorpt_correction_T_min  0.8802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       prism
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0017(3)
_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   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         14066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+1.4185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                7704
_reflns_number_total             14066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0114310_3.cif
_cod_data_source_block           '[Mn(hfacac)2(1,3-bpyp)]2*(cis-stilbene)'
_cod_database_code               4115822