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_4329106
_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         'C44 H50 Cl2 Mn3 N4 Na O24'
_chemical_formula_sum            'C44 H50 Cl2 Mn3 N4 Na O24'
_chemical_formula_weight         1277.59
_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                 120.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.847(3)
_cell_length_b                   22.558(5)
_cell_length_c                   10.458(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2603.8(13)
_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 0.99
_diffrn_measured_fraction_theta_max 0.99
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6565
_diffrn_reflns_theta_full        24.2
_diffrn_reflns_theta_max         24.2
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.9303
_exptl_absorpt_correction_T_min  0.8748
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(13)
_refine_ls_extinction_coef       0.0169(18)
_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   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         3890
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0606
_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^)+(0.1299P)^2^+2.3098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1665
_reflns_number_gt                3621
_reflns_number_total             3890
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic300209y_si_002_2.cif
_cod_data_source_block           complex2
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4329106