Crystal structure of dimanganese(II) zinc bis[orthophosphate(V)] monohydrate
Alhakmi, Ghaleb; Assani, Abderrazzak; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 71 (2015) 154–156; doi:10.1107/S2056989015000341

data_2240385
_publ_section_title
;
 Crystal structure of dimanganese(II) zinc bis[orthophosphate(V)]
 monohydrate
;
_journal_coeditor_code           WM5102
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              154
_journal_page_last               156
_journal_paper_doi               10.1107/S2056989015000341
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Mn2 Zn (P O4)2, H2 O'
_chemical_formula_moiety         'Mn2 Zn O8 P2, (H2 O)'
_chemical_formula_structural     'Mn2 Zn (P O4)2, H2O'
_chemical_formula_sum            'H2 Mn2 O9 P2 Zn'
_chemical_formula_weight         383.21
_chemical_name_systematic
;
Dimanganese(II) zinc bis[orthophosphate(V)] monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 114.1420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1784(2)
_cell_length_b                   10.1741(2)
_cell_length_c                   9.0896(2)
_cell_measurement_reflns_used    2407
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.03
_cell_measurement_theta_min      2.80
_cell_volume                     690.17(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEX'
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11327
_diffrn_reflns_theta_full        32.03
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    7.542
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.5743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            off-white
_exptl_crystal_density_diffrn    3.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.835
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+1.0141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                2305
_reflns_number_total             2407
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5102sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2240385
_cod_database_fobs_code          2240385