A new pillared lithium bismuth phosphate, LiBi~7.37~P~3~O~19~, with elliptical channels
Arumugam, Nachiappan; Lynch, Vincent; Steinfink, Hugo; Acta Crystallographica Section C 63 (2007) i86–i88; doi:10.1107/S0108270107038772

data_2016220
_publ_section_title
;
 A new pillared lithium bismuth phosphate, LiBi~7.37~P~3~O~19~, with
 elliptical channels
;
_journal_coeditor_code           SQ3091
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i86
_journal_page_last               i88
_journal_paper_doi               10.1107/S0108270107038772
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Li Bi7.37 P3 O19'
_chemical_formula_moiety         'Bi58.94 O152 P24, 8(Li)'
_chemical_formula_sum            'Bi58.94 Li8 O152 P24'
_chemical_formula_weight         15548.92
_chemical_name_common
;
lithium bismuth triphosphate
;
_chemical_name_systematic
;
lithium haptabismuth triphosphorus nonadecaoxide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   30.796(6)
_cell_length_b                   5.2836(11)
_cell_length_c                   24.594(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3361.1(16)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO--SMN
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'program (reference)?'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_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  0.065
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            3845
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    77.253
_exptl_absorpt_correction_T_max  0.145
_exptl_absorpt_correction_T_min  0.022
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            Green--yellow
_exptl_crystal_density_diffrn    7.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6492
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.025
_refine_diff_density_max         8.812
_refine_diff_density_min         -4.546
_refine_ls_extinction_coef       0.000113(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3337
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+434.2758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                3337
_reflns_number_total             3337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sq3091.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016220
_cod_database_fobs_code          2016220