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_4339696
_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 H132 Mn6 N16 O50 P4 S4'
_chemical_formula_weight         3180.18
_chemical_name_systematic
; 
 ? 
;
_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                73.799(5)
_cell_angle_beta                 87.716(7)
_cell_angle_gamma                73.791(6)
_cell_formula_units_Z            1
_cell_length_a                   14.092(3)
_cell_length_b                   16.076(3)
_cell_length_c                   16.124(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3365.4(11)
_computing_cell_refinement       'Saturn 70 CCD'
_computing_data_collection       'Saturn 70 CCD'
_computing_data_reduction        'Saturn 70 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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Saturn 70 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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26330
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8791
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1638
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         15193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+5.5234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                12256
_reflns_number_total             15193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701213g-file005.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3365.3(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339696