Novel manganese(II) sulfonate-phosphonates with dinuclear, tetranuclear, and hexanuclear clusters.
Du, Zi-Yi; Prosvirin, Andrey V.; Mao, Jiang-Gao; Inorganic chemistry 46 (2007) 9884–9894; doi:10.1021/ic701213g

data_4339698
_publ_section_title
;
 Novel manganese(II) sulfonate-phosphonates with dinuclear, tetranuclear,
 and hexanuclear clusters.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9884
_journal_page_last               9894
_journal_paper_doi               10.1021/ic701213g
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C120 H92 Mn6 N16 O30 P4 S4'
_chemical_formula_weight         2819.86
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.2720(10)
_cell_angle_beta                 93.13
_cell_angle_gamma                114.9100(10)
_cell_formula_units_Z            1
_cell_length_a                   14.63470(10)
_cell_length_b                   15.1733(3)
_cell_length_c                   16.2370(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2925.90(9)
_computing_cell_refinement       'Siemens Smart CCD'
_computing_data_collection       'Siemens Smart CCD'
_computing_data_reduction        'Siemens Smart CCD'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       'narrow frame method'
_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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14409
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.744535
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1454
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         10452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0356P)^2^+2.0167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                9233
_reflns_number_total             10452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701213g-file004.cif
_cod_data_source_block           1
_cod_original_cell_volume        2925.92(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339698