One-Dimensional Coordination Polymers from Hexanuclear Manganese Carboxylate Clusters Featuring a {MnII4MnIII2(μ4-O)2} Core and Spacer Linkers
Iurii L. Malaestean; Victor Ch. Kravtsov; Manfred Speldrich; Galina Dulcevscaia; Yurii A. Simonov; Janusz Lipkowski; Arkady Ellern; Svetlana G. Baca; Paul Kögerler; Inorganic Chemistry 49 (2010) 7764–7772; doi:10.1021/ic100541m

data_4316357
_publ_section_title
;
 One-Dimensional Coordination Polymers from Hexanuclear Manganese
 Carboxylate Clusters Featuring a {MnII4MnIII2(\m4-O)2} Core and Spacer
 Linkers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7764
_journal_page_last               7772
_journal_paper_doi               10.1021/ic100541m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C65 H120 Mn6 N2 O28'
_chemical_formula_weight         1707.27
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2010-03-22 # Formatted by publCIF
;
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 119.329(3)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            8
_cell_length_a                   28.5660(14)
_cell_length_b                   28.2130(14)
_cell_length_c                   24.0420(16)
_cell_measurement_temperature    100(2)
_cell_volume                     16892.6(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1171
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39605
_diffrn_reflns_theta_full        23.15
_diffrn_reflns_theta_max         23.15
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.9117
_exptl_absorpt_correction_T_min  0.8340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         11874
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0766
_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^)+(0.1620P)^2^+48.9754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2379
_reflns_number_gt                8802
_reflns_number_total             11874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100541m_si_001_1.cif
_cod_data_source_block           v7new
_cod_original_cell_volume        16892.6(16)
_cod_database_code               4316357