A new tetragonal structure type for Li~2~B~2~C
Pavlyuk, Volodymyr; Milashys, Viktoriya; Dmytriv, Grygoriy; Ehrenberg, Helmut; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229614025510

data_2019750
_publ_section_title
;
 A new tetragonal structure type for Li~2~B~2~C
;
_journal_coeditor_code           FN3184
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614025510
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Li2 B2 C'
_chemical_formula_moiety         'C B2 Li2'
_chemical_formula_sum            'C B2 Li2'
_chemical_formula_weight         47.51
_chemical_name_systematic
;
dilithium diboron carbide
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           115
_space_group_name_Hall           'P -4 -2'
_space_group_name_H-M_alt        'P -4 m 2'
_symmetry_space_group_name_Hall  'P -4 -2'
_symmetry_space_group_name_H-M   'P -4 m 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1389(4)
_cell_length_b                   4.1389(4)
_cell_length_c                   7.1055(11)
_cell_measurement_reflns_used    182
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.87
_cell_volume                     121.72(3)
_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, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Xcalibur3 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0258
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1356
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.273
_diffrn_reflns_theta_min         2.867
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.048
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             44
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.191
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.444
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.444
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0172
_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^)+(0.0091P)^2^+0.0124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                178
_reflns_number_total             182
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3184sup1.cf
_cod_data_source_block           I
_cod_database_code               2019750
_cod_database_fobs_code          2019750
_shelx_hkl_checksum              91668
_shelx_res_checksum              11528