Two Novel Heterometallic Chains Featuring MnII and NaI Ions in Trigonal-Prismatic Geometries Alternately Linked to Octahedral MnIV Ions: Synthesis, Structures, and Magnetic Behavior
Sandip Mukherjee; Yogesh P. Patil; Partha Sarathi Mukherjee; Inorganic Chemistry 51 (2012) 4888–4890; doi:10.1021/ic300209y

data_4329105
_publ_section_title
;
 Two Novel Heterometallic Chains Featuring MnII and NaI Ions in
 Trigonal-Prismatic Geometries Alternately Linked to Octahedral MnIV Ions:
 Synthesis, Structures, and Magnetic Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4888
_journal_page_last               4890
_journal_paper_doi               10.1021/ic300209y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C40 H47 Cl2 Mn3 N4 Na O24'
_chemical_formula_sum            'C40 H47 Cl2 Mn3 N4 Na O24'
_chemical_formula_weight         1226.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 120.980(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.856(2)
_cell_length_b                   22.321(4)
_cell_length_c                   10.5277(14)
_cell_measurement_temperature    293(2)
_cell_volume                     2590.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.1209
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_full        29.91
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.54(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         7450
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.0752
_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^)+(0.1121P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.2334
_reflns_number_gt                3467
_reflns_number_total             7450
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic300209y_si_002_1.cif
_cod_data_source_block           complex1
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_cod_database_code               4329105