Electron density distribution in tetralithium hypodiphosphate hexahydrate, Li~4~P~2~O~6~·6H~2~O
Kinzhybalo, Vasyl; Mermer, Adrian; Lis, Tadeusz; Starynowicz, Przemysław; Acta Crystallographica Section B 69 (2013) 344–355; doi:10.1107/S2052519213017442

data_2105489
_publ_section_title
;
 Electron density distribution in tetralithium hypodiphosphate
 hexahydrate, Li~4~P~2~O~6~&#x00B7;6H~2~O
;
_journal_coeditor_code           PI5015
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              344
_journal_page_last               355
_journal_paper_doi               10.1107/S2052519213017442
_journal_volume                  69
_journal_year                    2013
_chemical_formula_sum            'H12 Li4 O12 P2'
_chemical_formula_weight         293.80
_chemical_name_common            'tetralithium hypodiphosphate hexahydrate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '05-Jun-06 T18:12:23-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8.00000
_cell_length_a                   12.700(3)
_cell_length_b                   12.700(3)
_cell_length_c                   12.700(3)
_cell_measurement_reflns_used    41589
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      72.4717
_cell_measurement_theta_min      3.2017
_cell_volume                     2048.4(8)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      85(2)
_diffrn_detector_area_resol_mean 8.1956
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.1013
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            103877
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         72.4717
_diffrn_reflns_theta_min         3.2017
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.3471
_exptl_crystal_size_mid          0.2238
_exptl_crystal_size_min          0.2116
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.17
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.418(18)
_refine_ls_extinction_expression
;
        Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_method     'Becker-Coppens type 1 Gaussian   isotropic'
_refine_ls_goodness_of_fit_ref   1.723
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2884
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.019
_refine_ls_R_factor_gt           0.014
_refine_ls_shift/su_max          0.00001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = [Fo*sqrt(w2) + sqrt(Fo^2^w2^2^ + sqrt(w2^2^))]^2^
        where
     calc w2 = q/[s^2^(Fo^2^) + (0.00 P)^2^ + 2.50 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.013
_reflns_number_gt                3178
_reflns_number_total             3497
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            pi5015.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      Ia-3
_cod_database_code               2105489