Lithium diaquamagnesium <i>catena</i>-borodiphosphate(V) monohydrate, LiMg(H~2~O)~2~[BP~2~O~8~]·H~2~O, at 173 K
Lin, Jin-Ru; Huang, Ya-Xi; Wu, Yu-Huan; Zhou, Yan; Acta Crystallographica Section E 64 (2008) i39–i40; doi:10.1107/S160053680801516X

data_2218322
_publ_section_title
;
 Lithium diaquamagnesium <i>catena</i>-borodiphosphate(V) monohydrate,
 LiMg(H~2~O)~2~[BP~2~O~8~]&#x00B7;H~2~O, at 173 K
;
_journal_coeditor_code           BR2074
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i39
_journal_page_last               i40
_journal_paper_doi               10.1107/S160053680801516X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Li Mg (H2 O)2 [B P2 O8], H2 O'
_chemical_formula_structural     'Li Mg (H2 O)2 (B P2 O8) (H2 O)'
_chemical_formula_sum            'B H6 Li Mg O11 P2'
_chemical_formula_weight         286.05
_chemical_name_systematic
;
Lithium diaquamagnesium catena-borodiphosphate(V) monohydrate
;
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.41390(10)
_cell_length_b                   9.41390(10)
_cell_length_c                   15.7113(3)
_cell_measurement_reflns_used    3404
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.60
_cell_measurement_theta_min      2.81
_cell_volume                     1205.82(3)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 1997-2004) and ATOMS (Dowty, 2004)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction CCD area-detector'
_diffrn_measurement_method       '326 images,\D\w=1\%, Exp time: 40 s.'
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3404
_diffrn_reflns_theta_full        32.60
_diffrn_reflns_theta_max         32.60
_diffrn_reflns_theta_min         2.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.9543
_exptl_absorpt_correction_T_min  0.8998
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal bipyramidal'
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.553
_refine_ls_abs_structure_details 'Flack (1983), 410 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0493P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                1142
_reflns_number_total             1343
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2074.cif
_cod_data_source_block           I
_cod_database_code               2218322
_cod_database_fobs_code          2218322