#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/84/2238449.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2238449
loop_
_publ_author_name
'Khmiyas, Jamal'
'Assani, Abderrazzak'
'Saadi, Mohamed'
'El Ammari, Lahcen'
_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       'φ and ω 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   '(SADABS; 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/[σ²(Fo²)+(0.0211P)²+0.2390P] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Sr Sr1 0.573794(17) 0.478038(15) 0.234323(14) 0.00999(3) Uani d . 1 1
Mn Mn1 1.0000 0.5000 0.5000 0.00677(5) Uani d S 1 2
Mn Mn2 0.89650(3) 0.85638(2) 0.40357(2) 0.00891(4) Uani d . 1 1
P P1 0.14462(4) 0.70256(4) 0.22974(3) 0.00542(6) Uani d . 1 1
P P2 0.65079(4) 0.71451(4) 0.56233(3) 0.00649(6) Uani d . 1 1
O O1 0.06059(13) 0.67784(12) 0.35944(10) 0.00966(17) Uani d . 1 1
O O2 0.06622(13) 0.59473(11) 0.10796(10) 0.01019(17) Uani d . 1 1
O O3 0.11920(13) 0.86980(11) 0.18530(11) 0.01016(17) Uani d . 1 1
O O4 0.34252(13) 0.67330(12) 0.27411(10) 0.01050(17) Uani d . 1 1
O O5 0.70244(14) 0.69325(14) 0.72158(10) 0.0141(2) Uani d . 1 1
O O6 0.75819(13) 0.62546(12) 0.47491(11) 0.01179(18) Uani d . 1 1
O O7 0.65059(15) 0.88211(12) 0.51673(11) 0.01383(19) Uani d . 1 1
O O8 0.45824(13) 0.65486(13) 0.53325(11) 0.01209(19) Uani d . 1 1
H H8 0.4169 0.6607 0.4482 0.018 Uiso calc R 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O3 Sr1 O4 2_645 . 148.09(3)
O3 Sr1 O8 2_645 3_666 79.54(3)
O4 Sr1 O8 . 3_666 88.83(3)
O3 Sr1 O7 2_645 4_575 93.63(3)
O4 Sr1 O7 . 4_575 95.05(3)
O8 Sr1 O7 3_666 4_575 172.09(3)
O3 Sr1 O5 2_645 3_666 118.41(3)
O4 Sr1 O5 . 3_666 74.91(4)
O8 Sr1 O5 3_666 3_666 53.21(3)
O7 Sr1 O5 4_575 3_666 134.52(3)
O3 Sr1 O4 2_645 2_645 55.56(3)
O4 Sr1 O4 . 2_645 145.79(2)
O8 Sr1 O4 3_666 2_645 69.60(3)
O7 Sr1 O4 4_575 2_645 109.86(3)
O5 Sr1 O4 3_666 2_645 70.92(3)
O3 Sr1 O6 2_645 . 67.65(3)
O4 Sr1 O6 . . 80.44(3)
O8 Sr1 O6 3_666 . 67.36(3)
O7 Sr1 O6 4_575 . 106.45(3)
O5 Sr1 O6 3_666 . 114.99(3)
O4 Sr1 O6 2_645 . 112.72(3)
O3 Sr1 O7 2_645 2_645 122.54(3)
O4 Sr1 O7 . 2_645 89.23(3)
O8 Sr1 O7 3_666 2_645 117.08(3)
O7 Sr1 O7 4_575 2_645 69.95(4)
O5 Sr1 O7 3_666 2_645 65.75(3)
O4 Sr1 O7 2_645 2_645 78.31(3)
O6 Sr1 O7 . 2_645 168.81(3)
O3 Sr1 O5 2_645 4_575 93.62(3)
O4 Sr1 O5 . 4_575 68.17(3)
O8 Sr1 O5 3_666 4_575 123.36(3)
O7 Sr1 O5 4_575 4_575 52.59(3)
O5 Sr1 O5 3_666 4_575 143.06(3)
O4 Sr1 O5 2_645 4_575 145.93(3)
O6 Sr1 O5 . 4_575 58.42(3)
O7 Sr1 O5 2_645 4_575 113.67(3)
O6 Mn1 O6 . 3_766 180.0
O6 Mn1 O3 . 4_676 92.85(4)
O6 Mn1 O3 3_766 4_676 87.15(4)
O6 Mn1 O3 . 2_645 87.15(4)
O6 Mn1 O3 3_766 2_645 92.85(4)
O3 Mn1 O3 4_676 2_645 180.0
O6 Mn1 O1 . 3_666 97.99(4)
O6 Mn1 O1 3_766 3_666 82.01(4)
O3 Mn1 O1 4_676 3_666 88.84(4)
O3 Mn1 O1 2_645 3_666 91.16(4)
O6 Mn1 O1 . 1_655 82.01(4)
O6 Mn1 O1 3_766 1_655 97.99(4)
O3 Mn1 O1 4_676 1_655 91.16(4)
O3 Mn1 O1 2_645 1_655 88.84(4)
O1 Mn1 O1 3_666 1_655 180.0
O2 Mn2 O1 2_655 1_655 128.50(4)
O2 Mn2 O5 2_655 4_575 104.08(4)
O1 Mn2 O5 1_655 4_575 92.78(4)
O2 Mn2 O2 2_655 4_676 77.72(4)
O1 Mn2 O2 1_655 4_676 92.21(4)
O5 Mn2 O2 4_575 4_676 171.78(4)
O2 Mn2 O7 2_655 . 93.58(4)
O1 Mn2 O7 1_655 . 137.06(4)
O5 Mn2 O7 4_575 . 83.28(4)
O2 Mn2 O7 4_676 . 88.62(4)
O2 Mn2 O6 2_655 . 154.34(4)
O1 Mn2 O6 1_655 . 76.51(4)
O5 Mn2 O6 4_575 . 77.09(4)
O2 Mn2 O6 4_676 . 97.77(4)
O7 Mn2 O6 . . 60.88(4)
O3 P1 O2 . . 111.57(5)
O3 P1 O1 . . 107.97(6)
O2 P1 O1 . . 111.08(6)
O3 P1 O4 . . 107.70(6)
O2 P1 O4 . . 109.65(6)
O1 P1 O4 . . 108.76(6)
O5 P2 O6 . . 115.38(6)
O5 P2 O7 . . 113.04(6)
O6 P2 O7 . . 107.71(6)
O5 P2 O8 . . 101.19(6)
O6 P2 O8 . . 110.48(6)
O7 P2 O8 . . 108.78(6)
O5 P2 Mn2 . . 120.08(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Sr1 O3 2_645 2.5641(10)
Sr1 O4 . 2.5806(10)
Sr1 O8 3_666 2.5775(11)
Sr1 O7 4_575 2.5981(11)
Sr1 O5 3_666 2.7409(11)
Sr1 O4 2_645 2.7599(11)
Sr1 O6 . 2.7923(10)
Sr1 O7 2_645 2.8207(11)
Sr1 O5 4_575 3.0680(12)
Mn1 O6 . 2.1670(10)
Mn1 O6 3_766 2.1670(10)
Mn1 O3 4_676 2.1672(9)
Mn1 O3 2_645 2.1672(9)
Mn1 O1 3_666 2.1786(10)
Mn1 O1 1_655 2.1786(10)
Mn2 O2 2_655 2.1189(10)
Mn2 O1 1_655 2.1248(10)
Mn2 O5 4_575 2.1256(10)
Mn2 O2 4_676 2.1875(9)
Mn2 O7 . 2.4079(12)
Mn2 O6 . 2.4609(11)
P1 O3 . 1.5312(10)
P1 O2 . 1.5365(10)
P1 O1 . 1.5377(10)
P1 O4 . 1.5494(10)
P2 O5 . 1.5160(10)
P2 O6 . 1.5201(11)
P2 O7 . 1.5352(11)
P2 O8 . 1.5721(11)
P2 Sr1 4_576 3.2838(4)
O8 H8 . 0.8200
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O8 H8 O4 0.82 1.66 2.4828(14) 177.3
