#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:05:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179651 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/04/4510497.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_4510497
loop_
_publ_author_name
'Chanthapally, Anjana'
'Quah, Hong Sheng'
'Vittal, Jagadese J.'
_publ_section_title
;
 Solid-State Reactivity of Supramolecular Isomers: A Study of thes-Block
 Coordination Polymers
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2605
_journal_paper_doi               10.1021/cg500307q
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C8 H16 Ba2 O14'
_chemical_formula_weight         610.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.7570(10)
_cell_angle_beta                 104.1370(10)
_cell_angle_gamma                106.9450(10)
_cell_formula_units_Z            1
_cell_length_a                   6.4190(5)
_cell_length_b                   7.9361(6)
_cell_length_c                   8.9110(7)
_cell_measurement_reflns_used    4640
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.50
_cell_volume                     397.04(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5107
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    5.001
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.475
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1819
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0156
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0287P)²+0.1589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0431
_reflns_number_gt                1810
_reflns_number_total             1819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500307q_si_002.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4510494--4510498.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510497
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ba1 Ba 0.151182(19) 0.270662(15) 0.427496(13) 0.00517(6) Uani 1 1 d .
O1 O 0.1647(3) 0.5782(2) 0.68498(19) 0.0088(3) Uani 1 1 d .
O2 O 0.1980(3) 0.3399(2) 0.76488(19) 0.0113(3) Uani 1 1 d .
O3 O 0.3830(3) 0.5793(2) 0.36247(19) 0.0094(3) Uani 1 1 d .
O4 O 0.3721(3) 0.8102(2) 0.26313(19) 0.0098(3) Uani 1 1 d .
C1 C 0.1631(4) 0.4895(3) 0.7873(3) 0.0066(4) Uani 1 1 d .
C2 C 0.1085(4) 0.5720(3) 0.9377(3) 0.0069(4) Uani 1 1 d .
H2 H 0.1797 0.7115 0.9773 0.008 Uiso 1 1 calc R
C3 C 0.3188(4) 0.6393(3) 0.2469(2) 0.0060(4) Uani 1 1 d .
C4 C 0.1580(4) 0.4964(3) 0.0820(2) 0.0064(4) Uani 1 1 d .
H4 H 0.2078 0.3883 0.0529 0.008 Uiso 1 1 calc R
O5 O 0.2177(3) -0.0411(2) 0.50826(19) 0.0093(3) Uani 1 1 d D
H5A H 0.261(5) -0.092(4) 0.435(3) 0.015(7) Uiso 1 1 d D
H5B H 0.344(4) 0.015(4) 0.582(3) 0.030(9) Uiso 1 1 d D
O6 O 0.3826(3) 0.1457(2) 0.2104(2) 0.0115(3) Uani 1 1 d D
H6A H 0.387(5) 0.043(3) 0.207(4) 0.012(7) Uiso 1 1 d D
H6B H 0.520(3) 0.209(4) 0.238(4) 0.022(8) Uiso 1 1 d D
O7 O -0.1544(3) -0.0255(2) 0.1468(2) 0.0169(4) Uani 1 1 d D
H7A H -0.217(7) -0.063(5) 0.044(2) 0.060(14) Uiso 1 1 d D
H7B H -0.181(7) -0.132(3) 0.155(4) 0.045(11) Uiso 1 1 d D
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'
O O 0.0106 0.0060 '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
O3 Ba1 O1 72.59(5) . 2_566
O3 Ba1 O7 113.49(5) . .
O1 Ba1 O7 79.49(5) 2_566 .
O3 Ba1 O5 154.66(5) . 2_556
O1 Ba1 O5 83.32(5) 2_566 2_556
O7 Ba1 O5 68.28(5) . 2_556
O3 Ba1 O3 71.60(5) . 2_666
O1 Ba1 O3 134.48(5) 2_566 2_666
O7 Ba1 O3 141.26(5) . 2_666
O5 Ba1 O3 124.10(5) 2_556 2_666
O3 Ba1 O2 113.60(5) . .
O1 Ba1 O2 104.11(5) 2_566 .
O7 Ba1 O2 131.48(5) . .
O5 Ba1 O2 64.29(5) 2_556 .
O3 Ba1 O2 66.83(5) 2_666 .
O3 Ba1 O5 140.50(5) . .
O1 Ba1 O5 146.03(5) 2_566 .
O7 Ba1 O5 78.43(5) . .
O5 Ba1 O5 64.62(6) 2_556 .
O3 Ba1 O5 76.65(4) 2_666 .
O2 Ba1 O5 72.90(4) . .
O3 Ba1 O6 74.01(5) . .
O1 Ba1 O6 117.47(5) 2_566 .
O7 Ba1 O6 67.88(5) . .
O5 Ba1 O6 125.90(5) 2_556 .
O3 Ba1 O6 77.85(5) 2_666 .
O2 Ba1 O6 137.61(5) . .
O5 Ba1 O6 76.88(5) . .
O3 Ba1 O1 76.60(5) . .
O1 Ba1 O1 68.19(5) 2_566 .
O7 Ba1 O1 141.64(5) . .
O5 Ba1 O1 87.40(4) 2_556 .
O3 Ba1 O1 76.90(4) 2_666 .
O2 Ba1 O1 45.53(4) . .
O5 Ba1 O1 118.36(4) . .
O6 Ba1 O1 145.97(5) . .
O3 Ba1 C1 96.99(5) . .
O1 Ba1 C1 84.70(5) 2_566 .
O7 Ba1 C1 139.06(5) . .
O5 Ba1 C1 72.55(5) 2_556 .
O3 Ba1 C1 72.83(5) 2_666 .
O2 Ba1 C1 22.60(5) . .
O5 Ba1 C1 95.46(5) . .
O6 Ba1 C1 150.67(5) . .
O1 Ba1 C1 23.22(5) . .
O3 Ba1 Ba1 36.43(3) . 2_666
O1 Ba1 Ba1 104.88(3) 2_566 2_666
O7 Ba1 Ba1 136.89(4) . 2_666
O5 Ba1 Ba1 154.10(3) 2_556 2_666
O3 Ba1 Ba1 35.17(3) 2_666 2_666
O2 Ba1 Ba1 89.82(3) . 2_666
O5 Ba1 Ba1 108.90(3) . 2_666
O6 Ba1 Ba1 72.60(3) . 2_666
O1 Ba1 Ba1 73.59(3) . 2_666
C1 Ba1 Ba1 83.64(4) . 2_666
O3 Ba1 Ba1 71.37(3) . 2_566
O1 Ba1 Ba1 35.07(3) 2_566 2_566
O7 Ba1 Ba1 112.20(4) . 2_566
O5 Ba1 Ba1 84.46(3) 2_556 2_566
O3 Ba1 Ba1 105.79(3) 2_666 2_566
O2 Ba1 Ba1 73.14(3) . 2_566
O5 Ba1 Ba1 141.45(3) . 2_566
O6 Ba1 Ba1 141.66(3) . 2_566
O1 Ba1 Ba1 33.13(3) . 2_566
C1 Ba1 Ba1 51.46(4) . 2_566
Ba1 Ba1 Ba1 88.645(7) 2_666 2_566
C1 O1 Ba1 127.31(13) . 2_566
C1 O1 Ba1 93.74(12) . .
Ba1 O1 Ba1 111.81(5) 2_566 .
C1 O2 Ba1 96.34(13) . .
C3 O3 Ba1 129.79(13) . .
C3 O3 Ba1 121.09(13) . 2_666
Ba1 O3 Ba1 108.40(5) . 2_666
O2 C1 O1 122.85(19) . .
O2 C1 C2 120.74(19) . .
O1 C1 C2 116.38(19) . .
O2 C1 Ba1 61.06(11) . .
O1 C1 Ba1 63.05(11) . .
C2 C1 Ba1 166.77(14) . .
C1 C2 C4 117.90(18) . 1_556
C1 C2 C4 115.25(17) . 2_566
C4 C2 C4 89.99(16) 1_556 2_566
O4 C3 O3 123.84(19) . .
O4 C3 C4 118.47(18) . .
O3 C3 C4 117.61(18) . .
C3 C4 C2 116.28(18) . 1_554
C3 C4 C2 114.98(17) . 2_566
C2 C4 C2 90.01(16) 1_554 2_566
Ba1 O5 Ba1 115.38(6) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O3 2.7426(15) .
Ba1 O1 2.7479(16) 2_566
Ba1 O7 2.7837(18) .
Ba1 O5 2.8102(16) 2_556
Ba1 O3 2.8270(16) 2_666
Ba1 O2 2.8474(15) .
Ba1 O5 2.8516(16) .
Ba1 O6 2.8782(17) .
Ba1 O1 2.8887(16) .
Ba1 C1 3.234(2) .
Ba1 Ba1 4.5175(4) 2_666
Ba1 Ba1 4.6683(3) 2_566
O1 C1 1.278(3) .
O1 Ba1 2.7479(16) 2_566
O2 C1 1.250(3) .
O3 C3 1.264(3) .
O3 Ba1 2.8270(15) 2_666
O4 C3 1.261(3) .
C1 C2 1.514(3) .
C2 C4 1.546(3) 1_556
C2 C4 1.587(3) 2_566
C3 C4 1.515(3) .
C4 C2 1.546(3) 1_554
C4 C2 1.587(3) 2_566
O5 Ba1 2.8102(16) 2_556
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O4 0.832(18) 1.938(18) 2.768(2) 175(3) 1_545
O5 H5B O4 0.822(19) 1.88(2) 2.690(2) 167(4) 2_666
O6 H6A O4 0.819(17) 2.007(19) 2.796(2) 162(3) 1_545
O6 H6B O1 0.815(18) 2.049(19) 2.847(2) 166(3) 2_666
O7 H7A O6 0.842(19) 2.101(19) 2.941(2) 177(4) 2
O7 H7B O2 0.839(19) 1.93(2) 2.749(2) 165(4) 2_556
