The crystal structure of Li2B3PO8 with the 2D-linkage of BO3, BO4 and PO4 groups.
Hasegawa, Toru; Yamane, Hisanori; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14525–14528; doi:10.1039/c4dt01670j

data_7031897
_publ_section_title
;
 The crystal structure of Li2B3PO8 with the 2D-linkage of BO3, BO4 and PO4
 groups.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14525
_journal_page_last               14528
_journal_paper_doi               10.1039/c4dt01670j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'B3 O8 P, 2(Li)'
_chemical_formula_sum            'B3 Li2 O8 P'
_chemical_formula_weight         205.28
_chemical_name_common
;               
lithium boron phosphorous oxide            
;
_chemical_name_systematic
;               
 dilithium triboron monophosphorous oxide           
;
_space_group_IT_number           2
_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                90.8057(14)
_cell_angle_beta                 90.6311(12)
_cell_angle_gamma                90.0940(13)
_cell_formula_units_Z            8
_cell_length_a                   8.6965(3)
_cell_length_b                   10.7354(5)
_cell_length_c                   12.8282(5)
_cell_measurement_reflns_used    9187
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.01
_cell_volume                     1197.45(8)
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation, 2005)'
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 2005)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corporation, 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    'SIR2004 (Burla et "al.," 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11855
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.978111
_exptl_absorpt_correction_T_min  0.95031
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;               
 (NUMABS; "Higashi," 1999)            
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         5417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+3.1989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                4094
_reflns_number_total             5417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01670j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7031897.cif.

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_database_code               7031897