Lithium diaquanickel(II) <i>catena</i>-borodiphosphate(V) monohydrate
Zheng, Juan; Zhang, Aiyun; Acta Crystallographica Section E 65 (2009) i42–; doi:10.1107/S1600536809014652

data_2222173
_publ_section_title
;
 Lithium diaquanickel(II) <i>catena</i>-borodiphosphate(V) monohydrate
;
_journal_coeditor_code           WM2227
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i42
_journal_paper_doi               10.1107/S1600536809014652
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Li Ni (H2 O)2 [B P2 O8], H2 O'
_chemical_formula_moiety         'B H4 Ni O10 P2, H2 O, Li '
_chemical_formula_structural     'Li Ni [B P2 O8 (H2 O)2](H2 O)'
_chemical_formula_sum            'B H6 Li Ni O11 P2'
_chemical_formula_weight         320.44
_chemical_name_systematic
;
Lithium diaquanickel(II) <i>catena</i>-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                   9.3359(3)
_cell_length_b                   9.3359(3)
_cell_length_c                   15.7497(11)
_cell_measurement_reflns_used    1684
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.46
_cell_measurement_theta_min      2.52
_cell_volume                     1188.82(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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 APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6139
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         2.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.907
_exptl_absorpt_correction_T_max  0.6378
_exptl_absorpt_correction_T_min  0.5672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.386
_refine_ls_abs_structure_details 'Flack (1983), 235 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+2.1868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                684
_reflns_number_total             708
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2227.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 65 2 ( 0'
_cod_original_formula_sum        'B1 H6 Li1 Ni1 O11 P2'
_cod_database_code               2222173
_cod_database_fobs_code          2222173