<i>catena</i>-Poly[[[tetraaquamagnesium]-<i>trans</i>-μ-[(piperazine-1,4-diium-1,4-diyl)bis(methylene)]diphosphonato] hemihydrate]
Schilling, Lars-Hendrik; Stock, Norbert; Acta Crystallographica Section E 69 (2013) m452–m453; doi:10.1107/S1600536813018722

data_2238326
_publ_section_title
;
 <i>catena</i>-Poly[[[tetraaquamagnesium]-<i>trans</i>-\m-[(piperazine-1,4-diium-1,4-diyl)bis(methylene)]diphosphonato]
 hemihydrate]
;
_journal_coeditor_code           CQ2003
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m452
_journal_page_last               m453
_journal_paper_doi               10.1107/S1600536813018722
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Mg (C6 H14 N2 O6 P2) (H2 O1)4], 0.5H2 O1'
_chemical_formula_moiety         'C6 H22 Mg N2 O10 P2, H O0.5'
_chemical_formula_sum            'C6 H23 Mg N2 O10.5 P2'
_chemical_formula_weight         377.51
_chemical_name_systematic
'<i>catena</i>-Poly[[[tetraaquamagnesium]-<i>trans</i>-\m-[(piperazine-1,4-diium-1,4-diyl)bis(methylene)]diphosphonato] hemihydrate]'
_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                94.579(6)
_cell_angle_beta                 103.326(6)
_cell_angle_gamma                106.552(6)
_cell_formula_units_Z            1
_cell_length_a                   6.6296(5)
_cell_length_b                   6.8074(6)
_cell_length_c                   8.7962(7)
_cell_measurement_reflns_used    1270
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.77
_cell_measurement_theta_min      1.15
_cell_volume                     365.75(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2008)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2008)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2008)'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND Brandenburg (2011);
;
_computing_publication_material  'XCIF in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPSD-2'
_diffrn_measurement_method       'omega scan'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6973
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.9741
_exptl_absorpt_correction_T_min  0.8857
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             199
_exptl_crystal_size_max          0.2053
_exptl_crystal_size_mid          0.1228
_exptl_crystal_size_min          0.0402
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0352P)^2^+0.2734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                1727
_reflns_number_total             1957
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cq2003.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C6 H23 Mg N2 O10.50 P2'
_cod_database_code               2238326
_cod_database_fobs_code          2238326