Intermediate spin ground state of an isosceles triangular [MnII3] complex
Haddadpour, Sima; Niedermeyer, Heiko; Clérac, Rodolphe; Dehnen, Stefanie; Dalton Transactions  (2009) 8162–8164; doi:10.1039/b914674c

data_7002377
_publ_section_title
;
 Intermediate spin ground state of an isosceles triangular [MnII3]
 complex
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8162
_journal_page_last               8164
_journal_paper_doi               10.1039/b914674c
_journal_year                    2009
_chemical_formula_sum            'C20 H54 Ge2 Mn3 N6 O2 Se6'
_chemical_formula_weight         1194.45
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.257(4)
_cell_length_b                   14.013(3)
_cell_length_c                   14.277(3)
_cell_measurement_reflns_used    480
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.54
_cell_volume                     3881.8(15)
_computing_cell_refinement       'IPDS-I Software. Stoe & Cie GmbH'
_computing_data_collection       'IPDS-I Software. Stoe & Cie GmbH'
_computing_data_reduction        'IPDS-I Software. Stoe & Cie GmbH'
_computing_molecular_graphics    'DIAMOND 2.1e (Crystal Impact 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'IPDS-I (Stoe)'
_diffrn_measurement_method
'phi movem. mode: oscillation, phi incr.: 1.1 deg.'
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10628
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    8.133
_exptl_absorpt_correction_T_max  0.2356
_exptl_absorpt_correction_T_min  0.0592
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'XPREP in SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.773
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.773
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0326P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                2105
_reflns_number_total             3325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914674c.txt
_cod_data_source_block           mn3
_cod_original_cell_volume        3881.9(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7002377