Crystal structure of <i>catena</i>-poly[[tetraaquamagnesium]-μ-(dihydrogen hypodiphosphato)-κ^2^<i>O</i>:<i>O</i>']
Gjikaj, Mimoza; Haase, Madeline; Acta Crystallographica Section E 71 (2015) 867–869; doi:10.1107/S2056989015012037

data_2240885
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[tetraaquamagnesium]-\m-(dihydrogen
 hypodiphosphato)-\k^2^<i>O</i>:<i>O</i>']
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              867
_journal_page_last               869
_journal_paper_doi               10.1107/S2056989015012037
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Mg (H2 P2 O6) (H2 O)4]'
_chemical_formula_sum            'H10 Mg O10 P2'
_chemical_formula_weight         256.33
_chemical_name_systematic
;
<i>catena</i>-Poly[[tetraaquamagnesium]-\m-(dihydrogen
hypodiphosphato)-\k^2^<i>O</i>:<i>O</i>']
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.31(2)
_cell_angle_beta                 98.55(2)
_cell_angle_gamma                98.28(2)
_cell_formula_units_Z            1
_cell_length_a                   5.1486(15)
_cell_length_b                   6.595(2)
_cell_length_c                   7.096(2)
_cell_measurement_reflns_used    3841
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      3.18
_cell_volume                     215.08(12)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2012)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2193
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>X-SHAPE</i> and <i>X-RED</i>; Stoe & Cie, 1999, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             132
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.527
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0594P)^2^+0.0577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                739
_reflns_number_total             799
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5175sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        215.09(11)
_cod_database_code               2240885
_cod_database_fobs_code 2240885