Distrontium trimanganese(II) bis(hydrogenphosphate) bis(orthophosphate)
Khmiyas, Jamal; Assani, Abderrazzak; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 69 (2013) i50–; doi:10.1107/S1600536813018898

data_2238449
_publ_section_title
;
 Distrontium trimanganese(II) bis(hydrogenphosphate) bis(orthophosphate)
;
_journal_coeditor_code           WM2758
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i50
_journal_paper_doi               10.1107/S1600536813018898
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Sr2 Mn3 (H P O4)2 (P O4)2'
_chemical_formula_moiety         'H2 Mn3 O16 P4 Sr2'
_chemical_formula_structural     'Sr2 Mn3 (H P O4)2 (P O4)2'
_chemical_formula_sum            'H2 Mn3 O16 P4 Sr2'
_chemical_formula_weight         721.96
_chemical_name_systematic
;
Distrontium trimanganese(II) bis(hydrogenphosphate) bis(orthophosphate)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.85350(10)
_cell_length_b                   8.7793(2)
_cell_length_c                   9.6165(2)
_cell_measurement_reflns_used    3138
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.31
_cell_measurement_theta_min      2.65
_cell_volume                     649.88(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12425
_diffrn_reflns_theta_full        36.31
_diffrn_reflns_theta_max         36.31
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    11.578
_exptl_absorpt_correction_T_max  0.2154
_exptl_absorpt_correction_T_min  0.0463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker (2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.540
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         3138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+0.2390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0451
_reflns_number_gt                2874
_reflns_number_total             3138
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2758.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238449
_cod_database_fobs_code          2238449