#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/97/2019750.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2019750
loop_
_publ_author_name
'Pavlyuk, Volodymyr'
'Milashys, Viktoriya'
'Dmytriv, Grygoriy'
'Ehrenberg, Helmut'
_publ_section_title
;
 A new tetragonal structure type for Li₂B₂C
;
_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       ω
_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/[σ²(Fo²)+(0.0091P)²+0.0124P] where P=(Fo²+2Fc²)/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>2σ(I)
_cod_data_source_file            fn3184sup1.cf
_cod_data_source_block           I
_cod_database_code               2019750
_cod_database_fobs_code          2019750
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'-x, y, z'
'y, x, -z'
'x, -y, z'
'-y, -x, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
C C1 0.0000 0.5000 0.2184(2) 0.0060(4) Uani d 1
B B2 0.2424 0.5000 0.0501(2) 0.0059(3) Uani d 1
Li Li3 0.0000 0.0000 0.5000 0.0045(9) Uani d 1
Li Li4 0.5000 0.5000 0.5000 0.0039(8) Uani d 1
Li Li5 0.5000 0.0000 0.2113(4) 0.0069(6) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
B2 C1 B2 . 3_565 79.98(10)
C1 B2 B2 . 2_565 137.55(8)
C1 B2 B2 . 4_655 137.55(8)
B2 B2 B2 2_565 4_655 79.51(7)
C1 B2 B2 . 3_565 50.01(5)
B2 B2 B2 2_565 3_565 129.75(4)
B2 B2 B2 4_655 3_565 129.75(4)
C1 B2 B2 . 3_665 129.99(5)
B2 B2 B2 2_565 3_665 50.25(4)
B2 B2 B2 4_655 3_665 50.25(4)
B2 B2 B2 3_565 3_665 180.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 B2 . 1.5614(17)
C1 B2 3_565 1.5614(17)
B2 B2 2_565 1.6671(13)
B2 B2 4_655 1.6671(13)
B2 B2 3_565 2.00675(19)
B2 B2 3_665 2.1322(2)
