Hydrothermal Synthesis and Structural Characterization of the (CnH2n+6N2)[Mn3(HPO3)4] (n= 3-8) New Layered Inorganic-Organic Hybrid Manganese(II) Phosphites. Crystal Structure and Spectroscopic and Magnetic Properties of (C3H12N2)[Mn3(HPO3)4]
Sergio Fernández; José L. Pizarro; José L. Mesa; Luis Lezama; María I. Arriortua; Roger Olazcuaga; Teófilo Rojo; Inorganic Chemistry 40 (2001) 3476–3483; doi:10.1021/ic010166g

data_4319951
_publ_contact_author
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    Dr. Jose Luis Pizarro Sanz
    Facultad de Ciencias
    Dpto. de Mineralog\'ia y Petrolog\'ia
    Universidad del Pa\'is Vasco
    Apartado 644
    48080 Bilbao
    Spain
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_publ_contact_author_email       npppisaj@lg.ehu.es
_publ_contact_author_fax         '34 4 4648500'
_publ_contact_author_phone       '34 4 6015372'
_publ_section_title
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 Hydrothermal Synthesis and Structural Characterization of the
 (CnH2n+6N2)[Mn3(HPO3)4] (n= 3-8) New Layered Inorganic-Organic Hybrid
 Manganese(II) Phosphites. Crystal Structure and Spectroscopic and
 Magnetic Properties of (C3H12N2)[Mn3(HPO3)4]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3476
_journal_page_last               3483
_journal_paper_doi               10.1021/ic010166g
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C6 H16 Mn3 N2 O12 P4'
_chemical_formula_weight         596.91
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 95.01(3)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5015(10)
_cell_length_b                   5.4720(10)
_cell_length_c                   14.523(4)
_cell_measurement_temperature    293(2)
_cell_volume                     752.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2687
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         4.23
_exptl_absorpt_coefficient_mu    2.980
_exptl_crystal_density_diffrn    2.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             594
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0282P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                547
_reflns_number_total             783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010166g.cif
_cod_data_source_block           compound_mn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4319951