Synthesis and crystal structure analysis of Li2NaBP2O8 and LiNa2B5P2O14
Hasegawa, Toru; Yamane, Hisanori; Journal of Solid State Chemistry 225 (2015) 65–71; doi:10.1016/j.jssc.2014.11.024

data_1562002
_publ_section_title
;
 Synthesis and crystal structure analysis of Li2NaBP2O8 and LiNa2B5P2O14
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              65
_journal_page_last               71
_journal_paper_doi               10.1016/j.jssc.2014.11.024
_journal_volume                  225
_journal_year                    2015
_chemical_formula_moiety         'B O8 P2, Na, 2(Li)'
_chemical_formula_sum            'B Li2 Na O8 P2'
_chemical_formula_weight         237.62
_chemical_name_common
;
 lithium sodium boron phosphorous oxide
;
_chemical_name_systematic
; 
 dilithium monosodium triboron monophosphorous oxide  
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.243(3)
_cell_angle_beta                 109.270(4)
_cell_angle_gamma                87.391(2)
_cell_formula_units_Z            2
_cell_length_a                   5.4344(3)
_cell_length_b                   7.3793(4)
_cell_length_c                   7.9840(4)
_cell_measurement_reflns_used    2727
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.49
_cell_volume                     294.04(3)
_computing_cell_refinement       'PROCESS-AUTO	"(Rigaku/MSC,"	2005)'
_computing_data_collection       'PROCESS-AUTO	"(Rigaku/MSC,"	2005)'
_computing_data_reduction        'PROCESS-AUTO	"(Rigaku/MSC,"	2005)'
_computing_molecular_graphics    'VESTA	(Momma	&"Izumi,"2008)'
_computing_publication_material  'SHELXL-97	"(Sheldrick,"	2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku	RAXIS-RAPID	II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2909
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.909960
_exptl_absorpt_correction_T_min  0.847073
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 (NUMABS;Higashi,1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.185
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0397P)^2^+0.2198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                1215
_reflns_number_total             1334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Li2NaBP2O8.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_Hall     '-P	1'
_cod_original_sg_symbol_H-M      'P	-1'
_cod_database_code               1562002
_cod_database_fobs_code          1562002