Hydrothermal synthesis, crystal structure, spectroscopic and magnetic properties of Mn4(H2O)3(SeO3)4 and Mn3(H2O)(SeO3)3
Aitor Larrañaga; José L. Mesa; José L. Pizarro; R. Olazcuaga; María I. Arriortua; Teófilo Rojo; J. Chem. Soc., Dalton Trans.  (2002) 3447–3453; doi:10.1039/b206515k

data_7011991
_publ_section_title
;
 Hydrothermal synthesis, crystal structure, spectroscopic and magnetic
 properties of Mn4(H2O)3(SeO3)4 and Mn3(H2O)(SeO3)3
;
_journal_issue                   18
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3447
_journal_page_last               3453
_journal_paper_doi               10.1039/b206515k
_journal_year                    2002
_chemical_formula_sum            'H2 Mn3 O10 Se3'
_chemical_formula_weight         563.72
_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                65.24(3)
_cell_angle_beta                 68.82(4)
_cell_angle_gamma                67.77(4)
_cell_formula_units_Z            2
_cell_length_a                   8.266(3)
_cell_length_b                   8.350(3)
_cell_length_c                   9.008(3)
_cell_measurement_temperature    293(2)
_cell_volume                     507.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3221
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    14.478
_exptl_crystal_density_diffrn    3.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             518
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.0821(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   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1620
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0277P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0491
_reflns_number_gt                1344
_reflns_number_total             1620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206515k.txt
_cod_data_source_block           tocho
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        507.2(3)
_cod_database_code               7011991