A series of [NaMnIII3MnII] clusters constructed using a multidentate Schiff-base ligand and decorated with different auxiliary ligands
Cong, Linlin; Qin, Xiaoting; Sun, Wei; Wang, Yanqin; Ding, Shuai; Liu, Zhiliang; New Journal of Chemistry 38 (2014) 545–; doi:10.1039/c3nj00742a

data_7053837
_publ_section_title
;
 A series of [NaMnIII3MnII] clusters constructed using a multidentate
 Schiff-base ligand and decorated with different auxiliary ligands
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              545
_journal_paper_doi               10.1039/c3nj00742a
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C35 H50 Cl Mn4 N12 Na O21'
_chemical_formula_weight         1253.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.705(7)
_cell_angle_beta                 77.957(7)
_cell_angle_gamma                89.449(7)
_cell_formula_units_Z            2
_cell_length_a                   11.652(3)
_cell_length_b                   13.436(4)
_cell_length_c                   17.311(4)
_cell_measurement_reflns_used    9195
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.52
_cell_volume                     2650.4(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20098
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  0.8139
_exptl_absorpt_correction_T_min  0.7389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.801
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.350
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         9195
_refine_ls_number_restraints     2412
_refine_ls_restrained_S_all      1.364
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.1094
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3435
_refine_ls_wR_factor_ref         0.3578
_reflns_number_gt                6995
_reflns_number_total             9195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00742a.txt
_cod_data_source_block           1
_cod_original_cell_volume        2650.2(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053837