#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/62/2016220.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2016220
loop_
_publ_author_name
'Arumugam, Nachiappan'
'Lynch, Vincent'
'Steinfink, Hugo'
_publ_section_title
;
 A new pillared lithium bismuth phosphate, LiBi~7.37~P₃O₁₉, 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       'φ scans, and ω scans with κ 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0729P)²+434.2758P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Bi Bi1 0.06705(2) 0.97528(12) 0.01639(3) 0.00510(19) Uani d . 1
Bi Bi2 0.23997(2) 0.47138(12) 0.29705(3) 0.00537(18) Uani d . 1
Bi Bi3 0.02906(3) 0.48930(11) 0.08829(3) 0.00657(19) Uani d . 1
Bi Bi4 0.13587(2) 0.00884(11) 0.19803(3) 0.00562(19) Uani d . 1
Bi Bi5 0.16158(2) 0.50367(11) 0.11745(3) 0.00493(19) Uani d . 1
Bi Bi6 0.28079(3) 0.52892(12) 0.09630(3) 0.0104(2) Uani d . 1
Bi Bi7 0.11038(3) 0.54344(13) -0.07078(4) 0.0138(2) Uani d . 1
Bi Bi8 0.0000 0.4882(3) 0.2500 0.0185(5) Uani d SP 0.736(6)
P P1 0.18840(18) 1.0349(9) 0.0315(2) 0.0105(9) Uiso d . 1
P P2 0.0089(2) -0.0025(9) 0.3431(3) 0.0176(11) Uiso d . 1
P P3 0.1304(2) 0.5032(10) 0.3010(3) 0.026(2) Uiso d D 1
Li Li1 -0.0878(16) 0.004(7) 0.189(2) 0.028(9) Uiso d . 1
O O1 0.0006(4) 0.748(2) -0.0002(5) 0.004(2) Uiso d . 1
O O2 0.0972(4) 0.752(2) 0.1074(5) 0.005(2) Uiso d . 1
O O3 0.0972(4) 0.253(2) 0.1104(5) 0.006(2) Uiso d . 1
O O4 0.1975(4) 0.254(2) 0.2057(5) 0.004(2) Uiso d . 1
O O5 0.1970(4) 0.761(2) 0.2021(5) 0.002(2) Uiso d . 1
O O6 0.1735(5) 0.987(2) 0.0822(7) 0.013(3) Uiso d . 1
O O7 0.0803(5) 0.565(3) -0.0140(7) 0.021(3) Uiso d . 1
O O8 0.1446(5) 0.247(2) 0.3393(6) 0.019(3) Uiso d D 1
O O9 0.2631(5) 0.572(3) 0.1647(7) 0.019(3) Uiso d . 1
O O10 0.0505(6) 0.190(3) 0.3515(7) 0.027(3) Uiso d . 1
O O11 0.1922(5) 1.321(3) 0.0250(7) 0.021(3) Uiso d . 1
O O12 -0.0057(6) 0.028(3) 0.3933(8) 0.023(3) Uiso d . 1
O O13 0.1465(9) 0.937(4) -0.0332(11) 0.054(5) Uiso d . 1
O O14 0.1279(8) 0.464(3) 0.2395(8) 0.057(6) Uiso d D 1
O O15 -0.0407(11) 0.070(5) 0.2764(14) 0.078(8) Uiso d . 1
O O16 0.0255(10) -0.264(5) 0.3413(12) 0.080(8) Uiso d . 1
O O17 0.2384(9) 0.906(5) 0.0503(11) 0.066(6) Uiso d . 1
O O18 0.0852(7) 0.621(4) 0.2966(10) 0.077(7) Uiso d D 1
O O19 0.1794(8) 0.680(4) 0.3452(10) 0.098(9) Uiso d D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O13 P1 O17 . . 108.5(13) no
O13 P1 O11 . . 107.4(10) no
O17 P1 O11 . . 110.8(11) no
O13 P1 O6 . . 109.6(10) no
O17 P1 O6 . . 112.0(11) no
O11 P1 O6 . . 108.4(8) no
O16 P2 O12 . . 112.3(12) no
O16 P2 O10 . . 109.9(12) no
O12 P2 O10 . . 113.7(9) no
O16 P2 O15 . . 110.6(15) no
O12 P2 O15 . . 105.8(13) no
O10 P2 O15 . . 104.1(12) no
O18 P3 O14 . . 117.3(9) no
O18 P3 O8 . . 110.6(9) no
O14 P3 O8 . . 109.6(8) no
O18 P3 O19 . . 108.0(9) no
O14 P3 O19 . . 106.2(9) no
O8 P3 O19 . . 104.1(8) no
O15 Li1 O8 . 2 106(2) no
O15 Li1 O18 . 2_545 93(2) no
O8 Li1 O18 2 2_545 130(2) no
O15 Li1 O10 . 2 100(2) no
O8 Li1 O10 2 2 97.9(17) no
O18 Li1 O10 2_545 2 124(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Bi1 O1 . 2.211(11) yes
Bi1 O2 . 2.239(11) no
Bi1 O1 5_575 2.393(11) no
Bi1 O7 . 2.402(15) no
Bi1 O3 1_565 2.455(11) no
Bi1 O12 6_565 2.611(15) no
Bi1 O6 . 2.760(13) yes
Bi2 O4 . 2.212(11) yes
Bi2 O5 4_545 2.227(11) no
Bi2 O9 4_545 2.334(14) no
Bi2 O4 4 2.464(11) no
Bi2 O5 . 2.489(11) no
Bi2 O6 4_545 2.708(13) no
Bi2 O14 . 2.91(2) no
Bi2 O19 . 2.93(2) yes
Bi3 O1 5_565 2.226(11) yes
Bi3 O3 . 2.241(11) no
Bi3 O1 . 2.305(11) no
Bi3 O2 . 2.340(11) no
Bi3 O12 2 2.647(15) no
Bi3 O7 5_565 2.843(14) yes
Bi4 O4 . 2.219(11) yes
Bi4 O3 . 2.221(11) no
Bi4 O5 1_545 2.251(11) no
Bi4 O2 1_545 2.314(11) no
Bi4 O14 . 2.676(17) yes
Bi5 O5 . 2.215(11) yes
Bi5 O4 . 2.253(11) no
Bi5 O2 . 2.275(11) no
Bi5 O3 . 2.314(11) no
Bi5 O9 . 2.702(14) no
Bi5 O6 . 2.785(12) no
Bi5 O7 . 2.836(14) no
Bi5 O6 1_545 2.947(12) yes
Bi6 O9 . 2.044(15) yes
Bi6 O19 4_545 2.249(19) no
Bi6 O8 4_555 2.273(12) no
Bi6 O17 . 2.31(2) no
Bi6 O11 1_545 2.556(13) yes
Bi7 O7 . 2.055(16) yes
Bi7 O10 6_565 2.283(15) no
Bi7 O13 . 2.30(2) no
Bi7 O11 1_545 2.616(13) no
Bi7 O16 6 2.75(3) no
Bi7 O18 6_565 3.04(2) yes
Bi8 O16 1_565 2.34(2) yes
Bi8 O16 2_565 2.34(2) no
Bi8 O18 . 2.33(3) yes
Bi8 O18 2 2.33(3) no
Bi8 O10 2 2.630(15) no
Bi8 O10 . 2.630(15) yes
Bi8 O15 . 2.79(3) yes
Bi8 O15 2 2.79(3) no
P1 O13 . 1.50(2) no
P1 O17 . 1.51(2) no
P1 O11 . 1.529(15) no
P1 O6 . 1.564(16) no
P2 O16 . 1.48(3) no
P2 O12 . 1.534(18) no
P2 O10 . 1.559(16) no
P2 O15 . 1.57(3) no
P3 O14 . 1.487(17) no
P3 O18 . 1.475(17) no
P3 O8 . 1.571(13) no
P3 O19 . 1.598(18) no
Li1 O15 . 1.86(5) no
Li1 O8 2 1.97(4) no
Li1 O18 2_545 2.05(4) no
Li1 O10 2 2.12(5) no
