Supercritical hydrothermal synthesis, thermal, spectroscopic and magnetic studies of two new polymorphs of Mn(SeO3).
Larrañaga, Aitor; Mesa, José L; Pizarro, José L; Lezama, L.; Chapman, Jon P.; Arriortua, María I; Rojo, Teófilo; Dalton transactions (Cambridge, England : 2003)  (2005) 1727–1733; doi:10.1039/b501190f

data_7008301
_publ_section_title
;
 Supercritical hydrothermal synthesis, thermal, spectroscopic and
 magnetic studies of two new polymorphs of Mn(SeO3).
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1727
_journal_page_last               1733
_journal_paper_doi               10.1039/b501190f
_journal_year                    2005
_chemical_formula_sum            'Mn O3 Se'
_chemical_formula_weight         181.9
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2005-03-14T10:14:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 124.971(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.0329(6)
_cell_length_b                   8.3300(6)
_cell_length_c                   10.4662(13)
_cell_measurement_temperature    293(2)
_cell_volume                     573.88(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3398
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    17.045
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    4.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_refine_diff_density_max         0.673
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0224P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                1415
_reflns_number_total             1653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b501190f.txt
_cod_data_source_block           8810std
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        573.88(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7008301