#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179517 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/14/4341440.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4341440
loop_
_publ_author_name
'Blankenship, Trevor V.'
'Dickman, Matthew J.'
'van de Burgt, Lambertus J.'
'Latturner, Susan E.'
_publ_section_title
;
 Ca12InC13-x and Ba12InC18H4: Alkaline-Earth Indium Allenylides
 Synthesized in AE/Li Flux (AE = Ca, Ba).
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              914
_journal_page_last               921
_journal_paper_doi               10.1021/ic502315m
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C18 H4 Ba12 In'
_chemical_formula_weight         1983.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1447(7)
_cell_length_b                   11.1447(7)
_cell_length_c                   11.1447(7)
_cell_measurement_temperature    173(2)
_cell_volume                     1384.22(15)
_computing_cell_refinement       'Saint (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'Saint (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7912
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    17.575
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    4.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       spheroid
_exptl_crystal_F_000             1666
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.615
_refine_diff_density_min         -1.862
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       0.0064(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0178
_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/[σ²(Fo²)+(0.0133P)²+16.8070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0447
_reflns_number_gt                330
_reflns_number_total             331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502315m_si_002.cif
_cod_data_source_block           tb335cubic
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4341440--4341442.cif.
;
_cod_original_sg_symbol_H-M      Im-3
_cod_database_code               4341440
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
In1 In 0.0000 0.0000 0.0000 0.0209(3) Uani 1 24 d S
Ba1 Ba 0.30273(3) 0.18009(3) 0.0000 0.01675(19) Uani 1 2 d S
C1 C 0.1517(10) 0.5000 0.0000 0.040(3) Uani 1 4 d S
C2 C 0.1606(6) 0.3815(7) 0.0000 0.0297(14) Uani 1 2 d S
H1 H 0.2500 0.2500 0.2500 0.03(4) Uani 1 6 d S
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ba1 In1 Ba1 116.065(3) . 33
Ba1 In1 Ba1 180.0 . 25
Ba1 In1 Ba1 63.935(3) 33 25
Ba1 In1 Ba1 63.935(3) . 9
Ba1 In1 Ba1 180.000(5) 33 9
Ba1 In1 Ba1 116.065(3) 25 9
Ba1 In1 Ba1 116.065(3) . 29
Ba1 In1 Ba1 63.935(3) 33 29
Ba1 In1 Ba1 63.935(3) 25 29
Ba1 In1 Ba1 116.065(3) 9 29
Ba1 In1 Ba1 63.935(3) . 5
Ba1 In1 Ba1 116.065(3) 33 5
Ba1 In1 Ba1 116.065(3) 25 5
Ba1 In1 Ba1 63.935(3) 9 5
Ba1 In1 Ba1 180.000(11) 29 5
Ba1 In1 Ba1 116.065(3) . 35
Ba1 In1 Ba1 118.504(10) 33 35
Ba1 In1 Ba1 63.935(3) 25 35
Ba1 In1 Ba1 61.496(10) 9 35
Ba1 In1 Ba1 116.065(3) 29 35
Ba1 In1 Ba1 63.935(3) 5 35
Ba1 In1 Ba1 116.065(3) . 7
Ba1 In1 Ba1 116.065(3) 33 7
Ba1 In1 Ba1 63.935(3) 25 7
Ba1 In1 Ba1 63.935(3) 9 7
Ba1 In1 Ba1 61.496(10) 29 7
Ba1 In1 Ba1 118.504(10) 5 7
Ba1 In1 Ba1 63.935(3) 35 7
Ba1 In1 Ba1 63.935(3) . 31
Ba1 In1 Ba1 63.935(3) 33 31
Ba1 In1 Ba1 116.065(3) 25 31
Ba1 In1 Ba1 116.065(3) 9 31
Ba1 In1 Ba1 118.504(10) 29 31
Ba1 In1 Ba1 61.496(10) 5 31
Ba1 In1 Ba1 116.065(3) 35 31
Ba1 In1 Ba1 180.000(5) 7 31
Ba1 In1 Ba1 61.496(10) . 27
Ba1 In1 Ba1 116.065(3) 33 27
Ba1 In1 Ba1 118.504(10) 25 27
Ba1 In1 Ba1 63.935(3) 9 27
Ba1 In1 Ba1 63.935(3) 29 27
Ba1 In1 Ba1 116.065(3) 5 27
Ba1 In1 Ba1 116.065(3) 35 27
Ba1 In1 Ba1 63.935(3) 7 27
Ba1 In1 Ba1 116.065(3) 31 27
Ba1 In1 Ba1 118.504(10) . 3
Ba1 In1 Ba1 63.935(3) 33 3
Ba1 In1 Ba1 61.496(10) 25 3
Ba1 In1 Ba1 116.065(3) 9 3
Ba1 In1 Ba1 116.065(3) 29 3
Ba1 In1 Ba1 63.935(3) 5 3
Ba1 In1 Ba1 63.935(3) 35 3
Ba1 In1 Ba1 116.065(3) 7 3
Ba1 In1 Ba1 63.935(3) 31 3
Ba1 In1 Ba1 180.000(11) 27 3
Ba1 In1 Ba1 63.935(3) . 11
Ba1 In1 Ba1 61.496(10) 33 11
Ba1 In1 Ba1 116.065(3) 25 11
Ba1 In1 Ba1 118.504(10) 9 11
Ba1 In1 Ba1 63.935(3) 29 11
Ba1 In1 Ba1 116.065(3) 5 11
Ba1 In1 Ba1 180.000(9) 35 11
Ba1 In1 Ba1 116.065(3) 7 11
Ba1 In1 Ba1 63.935(3) 31 11
Ba1 In1 Ba1 63.935(3) 27 11
Ba1 In1 Ba1 116.065(3) 3 11
C2 Ba1 C2 139.34(13) . 11
C2 Ba1 C2 139.34(13) . 9
C2 Ba1 C2 78.5(2) 11 9
C2 Ba1 C1 84.8(2) . 41
C2 Ba1 C1 102.97(18) 11 41
C2 Ba1 C1 102.97(18) 9 41
C2 Ba1 C2 86.64(9) . 41
C2 Ba1 C2 117.0(2) 11 41
C2 Ba1 C2 85.26(15) 9 41
C1 Ba1 C2 25.10(13) 41 41
C2 Ba1 C2 86.64(9) . 19_554
C2 Ba1 C2 85.26(15) 11 19_554
C2 Ba1 C2 117.0(2) 9 19_554
C1 Ba1 C2 25.10(13) 41 19_554
C2 Ba1 C2 50.1(3) 41 19_554
C2 Ba1 C1 148.14(16) . 9
C2 Ba1 C1 72.4(2) 11 9
C2 Ba1 C1 21.93(17) 9 9
C1 Ba1 C1 83.78(14) 41 9
C2 Ba1 C1 70.85(13) 41 9
C2 Ba1 C1 95.18(13) 19_554 9
C2 Ba1 C1 148.14(16) . 33_655
C2 Ba1 C1 21.93(17) 11 33_655
C2 Ba1 C1 72.4(2) 9 33_655
C1 Ba1 C1 83.78(14) 41 33_655
C2 Ba1 C1 95.18(13) 41 33_655
C2 Ba1 C1 70.85(13) 19_554 33_655
C1 Ba1 C1 59.2(3) 9 33_655
C2 Ba1 In1 85.53(15) . .
C2 Ba1 In1 84.48(14) 11 .
C2 Ba1 In1 84.48(14) 9 .
C1 Ba1 In1 170.30(17) 41 .
C2 Ba1 In1 153.73(12) 41 .
C2 Ba1 In1 153.73(12) 19_554 .
C1 Ba1 In1 104.61(3) 9 .
C1 Ba1 In1 104.61(3) 33_655 .
C2 Ba1 Ba1 144.78(15) . 27
C2 Ba1 Ba1 44.80(10) 11 27
C2 Ba1 Ba1 44.80(10) 9 27
C1 Ba1 Ba1 130.45(17) 41 27
C2 Ba1 Ba1 124.69(11) 41 27
C2 Ba1 Ba1 124.69(11) 19_554 27
C1 Ba1 Ba1 54.11(7) 9 27
C1 Ba1 Ba1 54.11(7) 33_655 27
In1 Ba1 Ba1 59.252(5) . 27
C2 Ba1 Ba1 42.55(11) . 31
C2 Ba1 Ba1 100.34(15) 11 31
C2 Ba1 Ba1 142.24(14) 9 31
C1 Ba1 Ba1 113.85(15) 41 31
C2 Ba1 Ba1 126.11(11) 41 31
C2 Ba1 Ba1 100.39(10) 19_554 31
C1 Ba1 Ba1 162.258(12) 9 31
C1 Ba1 Ba1 118.39(16) 33_655 31
In1 Ba1 Ba1 58.033(1) . 31
Ba1 Ba1 Ba1 109.197(6) 27 31
C2 Ba1 Ba1 42.55(11) . 5
C2 Ba1 Ba1 142.24(14) 11 5
C2 Ba1 Ba1 100.34(15) 9 5
C1 Ba1 Ba1 113.85(15) 41 5
C2 Ba1 Ba1 100.39(10) 41 5
C2 Ba1 Ba1 126.11(11) 19_554 5
C1 Ba1 Ba1 118.39(16) 9 5
C1 Ba1 Ba1 162.258(12) 33_655 5
In1 Ba1 Ba1 58.033(1) . 5
Ba1 Ba1 Ba1 109.197(6) 27 5
Ba1 Ba1 Ba1 57.742(11) 31 5
C2 C1 C2 171.4(12) 27_565 .
C2 C1 Ba1 87.2(4) 27_565 45
C2 C1 Ba1 87.2(4) . 45
C2 C1 Ba1 87.2(4) 27_565 47_554
C2 C1 Ba1 87.2(4) . 47_554
Ba1 C1 Ba1 99.1(3) 45 47_554
C2 C1 Ba1 132.6(4) 27_565 31
C2 C1 Ba1 52.9(3) . 31
Ba1 C1 Ba1 140.04(8) 45 31
Ba1 C1 Ba1 82.780(10) 47_554 31
C2 C1 Ba1 52.9(3) 27_565 7_565
C2 C1 Ba1 132.6(4) . 7_565
Ba1 C1 Ba1 82.780(10) 45 7_565
Ba1 C1 Ba1 140.04(8) 47_554 7_565
Ba1 C1 Ba1 120.8(3) 31 7_565
C2 C1 Ba1 132.6(4) 27_565 5
C2 C1 Ba1 52.9(3) . 5
Ba1 C1 Ba1 82.780(10) 45 5
Ba1 C1 Ba1 140.04(8) 47_554 5
Ba1 C1 Ba1 71.79(14) 31 5
Ba1 C1 Ba1 79.91(16) 7_565 5
C2 C1 Ba1 52.9(3) 27_565 29_565
C2 C1 Ba1 132.6(4) . 29_565
Ba1 C1 Ba1 140.04(8) 45 29_565
Ba1 C1 Ba1 82.780(10) 47_554 29_565
Ba1 C1 Ba1 79.91(16) 31 29_565
Ba1 C1 Ba1 71.79(14) 7_565 29_565
Ba1 C1 Ba1 120.8(3) 5 29_565
C1 C2 Ba1 149.1(7) . .
C1 C2 Ba1 105.2(4) . 31
Ba1 C2 Ba1 96.4(2) . 31
C1 C2 Ba1 105.2(4) . 5
Ba1 C2 Ba1 96.4(2) . 5
Ba1 C2 Ba1 90.4(2) 31 5
C1 C2 Ba1 67.7(4) . 45
Ba1 C2 Ba1 91.02(17) . 45
Ba1 C2 Ba1 172.5(3) 31 45
Ba1 C2 Ba1 89.51(2) 5 45
C1 C2 Ba1 67.7(4) . 47_554
Ba1 C2 Ba1 91.02(17) . 47_554
Ba1 C2 Ba1 89.51(2) 31 47_554
Ba1 C2 Ba1 172.5(3) 5 47_554
Ba1 C2 Ba1 89.62(19) 45 47_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 Ba1 3.9257(4) .
In1 Ba1 3.9257(4) 33
In1 Ba1 3.9257(4) 25
In1 Ba1 3.9257(4) 9
In1 Ba1 3.9257(4) 29
In1 Ba1 3.9257(4) 5
In1 Ba1 3.9257(4) 35
In1 Ba1 3.9257(4) 7
In1 Ba1 3.9257(4) 31
In1 Ba1 3.9257(4) 27
In1 Ba1 3.9257(4) 3
In1 Ba1 3.9257(4) 11
Ba1 C2 2.747(7) .
Ba1 C2 2.829(5) 11
Ba1 C2 2.829(5) 9
Ba1 C1 2.889(7) 41
Ba1 C2 3.120(5) 41
Ba1 C2 3.120(5) 19_554
Ba1 C1 3.423(6) 9
Ba1 C1 3.423(6) 33_655
Ba1 Ba1 4.0142(7) 27
Ba1 Ba1 4.1568(5) 31
Ba1 Ba1 4.1568(5) 5
C1 C2 1.325(8) 27_565
C1 C2 1.325(8) .
C1 Ba1 2.889(7) 45
C1 Ba1 2.889(7) 47_554
C1 Ba1 3.423(6) 31
C1 Ba1 3.423(6) 7_565
C1 Ba1 3.423(6) 5
C1 Ba1 3.423(6) 29_565
C2 Ba1 2.829(5) 31
C2 Ba1 2.829(5) 5
C2 Ba1 3.120(5) 45
C2 Ba1 3.120(5) 47_554
