Crystal and Molecular Structure of Manganese(II) Lapacholate, a Novel Polymeric Species Undergoing Temperature-Reversible Metal to Ligand Electron Transfer
Francesco Caruso; Miguel A. Martínez; Miriam Rossi; Alexander Goldberg; M. Elizabeth Chacón Villalba; Pedro J. Aymonino; Inorganic Chemistry 48 (2009) 3529–3534; doi:10.1021/ic8015194

data_4301914
_publ_contact_author_email       caruso@vassar.edu
_publ_section_title
;
Crystal and Molecular Structure of Manganese(II) Lapacholate, a Novel
Polymeric Species Undergoing Temperature-Reversible Metal to Ligand
Electron Transfer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3529
_journal_page_last               3534
_journal_paper_doi               10.1021/ic8015194
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C30 H26 Mn O6'
_chemical_formula_weight         537.45
_chemical_name_common            'Manganese dilapacholate '
_chemical_name_systematic
; 
 Bis-(2-hydroxy-3-(3-methyl-2-butenyl)-
1,4-naphtoquinonate)manganese(II) 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3505(4)
_cell_length_b                   13.3505(4)
_cell_length_c                   14.7128(4)
_cell_measurement_reflns_used    2448
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.2
_cell_measurement_theta_min      10.5
_cell_volume                     2622.35(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36304
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.9227
_exptl_absorpt_correction_T_min  0.7875
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1116.0
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.4281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                3211
_reflns_number_total             3540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8015194_si_001.cif
_cod_data_source_block           Mn-Lap2_300k
_cod_database_code               4301914