Lithium manganese(II) diaquaborophosphate monohydrate
Zhuang, Rong-Chuan; Chen, Xue-Yun; Mi, Jin-Xiao; Acta Crystallographica Section E 64 (2008) i46–; doi:10.1107/S1600536808018898

data_2219105
_publ_section_title
;
 Lithium manganese(II) diaquaborophosphate monohydrate
;
_journal_coeditor_code           MG2052
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i46
_journal_paper_doi               10.1107/S1600536808018898
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Li Mn (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 Mn O11 P2'
_chemical_formula_weight         316.68
_chemical_name_common
;
Lithium manganese diaquaborophosphate monohydrate
;
_chemical_name_systematic
;
Lithium manganese diaquaborophosphate 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   difmap
_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                   9.5765(4)
_cell_length_b                   9.5765(4)
_cell_length_c                   15.8570(10)
_cell_measurement_reflns_used    6263
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33.24
_cell_measurement_theta_min      2.46
_cell_volume                     1259.40(11)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2005) 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      295(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC-7 CCD'
_diffrn_measurement_method       'thin-slice \D\f=0.6 & \D\w=0.6'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9731
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    2.006
_exptl_absorpt_correction_T_max  0.7948
_exptl_absorpt_correction_T_min  0.7397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    2.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal bipyramid'
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.443
_refine_ls_abs_structure_details 'Flack (1983), 443 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_coef       0.0054(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1230
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0399
_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^)+(0.008P)^2^+5.1269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                1223
_reflns_number_total             1230
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg2052.cif
_cod_data_source_block           I
_cod_original_cell_volume        1259.40(10)
_cod_original_formula_sum        'B1 H6 Li1 Mn1 O11 P2'
_cod_database_code               2219105
_cod_database_fobs_code          2219105