LiBC~3~: a new borocarbide based on graphene and heterographene networks
Milashius, Viktoria; Pavlyuk, Volodymyr; Kluziak, Karolina; Dmytriv, Grygoriy; Ehrenberg, Helmut; Acta Crystallographica Section C 73 (2017) 984–989; doi:10.1107/S2053229617015182

data_2020909
_publ_section_title
;
 LiBC~3~: a new borocarbide based on graphene and heterographene networks
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              984
_journal_page_last               989
_journal_paper_doi               10.1107/S2053229617015182
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Li0.96 B C3'
_chemical_formula_moiety         '2(C), C B, 0.96(Li)'
_chemical_formula_sum            'C3 B Li0.96'
_chemical_formula_weight         53.50
_chemical_name_systematic
;
Lithium boron tricarbide
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           187
_space_group_name_Hall           'P -6 2'
_space_group_name_H-M_alt        'P -6 m 2'
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   2.5408(3)
_cell_length_b                   2.5408(3)
_cell_length_c                   7.5989(9)
_cell_measurement_reflns_used    77
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.589
_cell_measurement_theta_min      2.675
_cell_volume                     42.484(9)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1554
_diffrn_reflns_theta_full        29.65
_diffrn_reflns_theta_max         29.654
_diffrn_reflns_theta_min         2.680
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    2.091
_exptl_crystal_density_meas      2.13(3)
_exptl_crystal_density_method    volumetric
_exptl_crystal_description       plate
_exptl_crystal_F_000             25.9
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.153
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         77
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                73
_reflns_number_total             77
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yo3041sup1.cif
_cod_data_source_block           I
_cod_database_code               2020909
_shelx_hkl_checksum              70443
_shelx_res_checksum              95691
_cod_database_fobs_code 2020909