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_4115821
_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            'C59 H44 F24 Mn2 N4 O8'
_chemical_formula_weight         1502.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 95.702(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3971(18)
_cell_length_b                   23.866(4)
_cell_length_c                   10.1985(16)
_cell_measurement_reflns_used    3712
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.02
_cell_volume                     3244.7(9)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZOS-M
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      200(1)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Nonius KappaCCD Difffractometer'
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4615
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.68
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.9601
_exptl_absorpt_correction_T_min  0.8697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         2796
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0800
_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^)+(0.1018P)^2^+7.4474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1953
_refine_ls_wR_factor_ref         0.2240
_reflns_number_gt                1779
_reflns_number_total             2796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0114310_2.cif
_cod_data_source_block           '[Mn(hfacac)2(1,3-bpyp)]2*(Ph-CH2-Ph)'
_cod_original_cell_volume        3244.7(8)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4115821