Dipotassium trimanganese(II) tetrakis(hydrogenphosphite), K~2~[Mn~3~(HPO~3~)~4~]
Hamchaoui, Farida; Alonzo, Véronique; Roisnel, Thierry; Rebbah, Houria; Le Fur, Eric; Acta Crystallographica Section C 65 (2009) i33–i35; doi:10.1107/S010827010901957X

data_2017179
_publ_section_title
;
 Dipotassium trimanganese(II) tetrakis(hydrogenphosphite),
 K~2~[Mn~3~(HPO~3~)~4~]
;
_journal_coeditor_code           FN3017
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i33
_journal_page_last               i35
_journal_paper_doi               10.1107/S010827010901957X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'K2 [Mn3 (H P O3)4]'
_chemical_formula_moiety         'H4 Mn3 O12 P4, 2(K)'
_chemical_formula_sum            'H4 K2 Mn3 O12 P4'
_chemical_formula_weight         562.93
_chemical_name_systematic
;
Dipotassium trimanganese(II) tetrakis(hydrogen phosphite)
;
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.44890(10)
_cell_length_b                   5.44890(10)
_cell_length_c                   35.4321(9)
_cell_measurement_reflns_used    7370
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.106
_cell_measurement_theta_min      2.91
_cell_volume                     911.06(3)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EVALCCD (Duisenberg, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            5846
_diffrn_reflns_theta_full        41.99
_diffrn_reflns_theta_max         41.99
_diffrn_reflns_theta_min         4.36
_exptl_absorpt_coefficient_mu    4.344
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    3.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             819
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.056
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0304P)^2^+1.4276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                761
_reflns_number_total             864
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3017.cif
_cod_data_source_block           I
_cod_original_cell_volume        911.05(3)
_cod_database_code               2017179
_cod_database_fobs_code          2017179