#------------------------------------------------------------------------------
#$Date: 2022-02-23 12:09:43 +0200 (Wed, 23 Feb 2022) $
#$Revision: 273129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/70/4307066.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_4307066
loop_
_publ_author_name
'Alberto Albinati'
'Francesco Faccini'
'Silvia Gross'
'Guido Kickelbick'
'Silvia Rizzato'
'Alfonso Venzo'
_publ_contact_author_address
;
 Istituto di Scienze e Tecnologie Molecolari, ISTM-CNR, 
 Dipartimento di Scienze Chimiche,Universita' degli Studi di Padova, 
 via Marzolo, 1, Padova, Italy and INSTM
;
_publ_contact_author_email       silvia.gross@unipd.it
_publ_contact_author_name        'Silvia Gross'
_publ_section_title
;
New Methacrylate-Functionalized Ba and Ba-Ti Oxoclusters as Potential
Nanosized Building Blocks for Inorganic-Organic Hybrid Materials:
Synthesis and Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3459
_journal_page_last               3466
_journal_paper_doi               10.1021/ic0615630
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C20 H28 Ba O10'
_chemical_formula_weight         565.76
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 115.94(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.567(3)
_cell_length_b                   26.263(2)
_cell_length_c                   7.251(4)
_cell_measurement_reflns_used    822
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2
_cell_volume                     2494.6(15)
_computing_cell_refinement       'SAINTPLUS  (Bruker AXS, 1999)'
_computing_data_collection       'SMART      (Bruker AXS, 2001)'
_computing_data_reduction        'SAINTPLUS  (Bruker AXS, 1999)'
_computing_molecular_graphics
'ORTEP for Windows v1.074 (L.J. Farrugia 1997)'
_computing_publication_material
'WinGX v1.64.05(L.J. Farrugia,J. Appl. Cryst.,1999,32, 837)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.1294
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8225
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.639
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs 2.01 (Bruker AXS, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.446
_refine_diff_density_min         -3.525
_refine_diff_density_rms         0.179
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.14
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3801
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_obs          0.0768
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0403P)²+19.1375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1636
_refine_ls_wR_factor_obs         0.1574
_reflns_number_observed          3358
_reflns_number_total             3801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0615630si20070112_024953_1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

2022-02-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C40 H56 Ba2 O20'
_cod_original_formula_weight         1131.53
_cod_original_formula_units_Z            2
_cod_database_code               4307066
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba Ba 0.91054(9) 0.54857(3) 0.21115(10) 0.0207(2) Uani 1 1 d . . .
C1A C 1.1271(14) 0.6299(6) 0.205(3) 0.035(4) Uani 1 1 d . . .
C2A C 1.1712(16) 0.6815(8) 0.216(3) 0.051(5) Uani 1 1 d . . .
C4A C 1.0984(19) 0.7224(8) 0.176(5) 0.091(10) Uani 1 1 d . . .
H4A1 H 1.0328 0.7083 0.1586 0.137 Uiso 1 1 calc R . .
H4A2 H 1.0892 0.7405 0.0511 0.137 Uiso 1 1 calc R . .
H4A3 H 1.1238 0.7461 0.2922 0.137 Uiso 1 1 calc R . .
C3A C 1.269(2) 0.6870(9) 0.247(5) 0.092(10) Uani 1 1 d . . .
H3A1 H 1.295 0.72 0.2453 0.11 Uiso 1 1 calc R . .
H3A2 H 1.3112 0.6579 0.2723 0.11 Uiso 1 1 calc R . .
O1A O 1.0413(10) 0.6233(4) 0.179(2) 0.042(3) Uani 1 1 d . . .
O2A O 1.1927(11) 0.5921(5) 0.253(3) 0.069(5) Uani 1 1 d . . .
H2A H 1.162 0.5645 0.2438 0.103 Uiso 1 1 calc R . .
C1B C 0.6360(13) 0.5521(7) -0.178(3) 0.040(4) Uani 1 1 d . . .
C2B C 0.5397(14) 0.5788(8) -0.290(4) 0.053(6) Uani 1 1 d . . .
C4B C 0.5349(16) 0.6273(8) -0.198(4) 0.070(7) Uani 1 1 d . . .
H4B1 H 0.595 0.631 -0.0662 0.105 Uiso 1 1 calc R . .
H4B2 H 0.4729 0.6286 -0.1772 0.105 Uiso 1 1 calc R . .
H4B3 H 0.5335 0.655 -0.2899 0.105 Uiso 1 1 calc R . .
C3B C 0.4690(16) 0.5657(10) -0.470(4) 0.088(9) Uani 1 1 d . . .
H3B1 H 0.4136 0.5881 -0.543 0.106 Uiso 1 1 calc R . .
H3B2 H 0.473 0.5339 -0.5282 0.106 Uiso 1 1 calc R . .
O1B O 0.7028(8) 0.5657(4) -0.0195(17) 0.033(3) Uani 1 1 d . . .
O2B O 0.6351(9) 0.5049(5) -0.2597(19) 0.046(3) Uani 1 1 d . . .
H2B H 0.6913 0.4904 -0.1913 0.068 Uiso 1 1 calc R . .
O2C O 1.0193(12) 0.6668(5) 0.608(2) 0.052(4) Uani 1 1 d . . .
H2C H 1.0338 0.6362 0.5998 0.078 Uiso 1 1 calc R . .
C1C C 0.9375(15) 0.6784(6) 0.451(3) 0.043(5) Uani 1 1 d . . .
C2C C 0.9030(19) 0.7328(6) 0.445(4) 0.059(6) Uani 1 1 d . . .
O1C O 0.8847(10) 0.6465(4) 0.326(2) 0.047(3) Uani 1 1 d . . .
C1D C 0.8243(12) 0.5665(5) 0.634(2) 0.025(3) Uani 1 1 d . . .
C2D C 0.7665(14) 0.6165(6) 0.596(2) 0.032(4) Uani 1 1 d . . .
C4C C 0.806(3) 0.7435(12) 0.260(5) 0.122(12) Uani 1 1 d U . .
H4C1 H 0.7786 0.7117 0.1865 0.183 Uiso 1 1 calc R . .
H4C2 H 0.8201 0.7671 0.1703 0.183 Uiso 1 1 calc R . .
H4C3 H 0.757 0.7589 0.3015 0.183 Uiso 1 1 calc R . .
O1D O 0.8101(8) 0.5404(3) 0.4735(15) 0.031(3) Uani 1 1 d . . .
O2D O 0.8801(10) 0.5524(4) 0.8117(17) 0.042(3) Uani 1 1 d . . .
C1E C 1.1155(13) 0.4629(6) 0.223(2) 0.032(4) Uani 1 1 d . . .
C2E C 1.2237(14) 0.4458(8) 0.341(3) 0.049(5) Uani 1 1 d . . .
C3E C 1.2897(15) 0.4766(8) 0.488(3) 0.050(5) Uani 1 1 d . . .
H3E1 H 1.3578 0.4658 0.5695 0.06 Uiso 1 1 calc R . .
H3E2 H 1.268 0.5092 0.5105 0.06 Uiso 1 1 calc R . .
C4E C 1.252(2) 0.3957(8) 0.299(4) 0.075(8) Uani 1 1 d . . .
H4E1 H 1.1932 0.3797 0.1876 0.113 Uiso 1 1 calc R . .
H4E2 H 1.2743 0.3746 0.4229 0.113 Uiso 1 1 calc R . .
H4E3 H 1.3081 0.3989 0.2597 0.113 Uiso 1 1 calc R . .
O1E O 1.0902(9) 0.5074(4) 0.228(2) 0.043(3) Uani 1 1 d . . .
O2E O 1.0547(11) 0.4303(4) 0.1056(18) 0.050(4) Uani 1 1 d . . .
C4D C 0.8053(18) 0.6512(6) 0.757(3) 0.037(5) Uani 1 1 d . . .
H4D1 H 0.8631 0.6359 0.8729 0.056 Uiso 1 1 calc R . .
H4D2 H 0.7519 0.6603 0.7985 0.056 Uiso 1 1 calc R . .
H4D3 H 0.8282 0.6819 0.7119 0.056 Uiso 1 1 calc R . .
C3D C 0.6842(14) 0.6257(6) 0.409(3) 0.048(5) Uani 1 1 d . . .
H3D1 H 0.65 0.6576 0.3831 0.058 Uiso 1 1 calc R . .
H3D2 H 0.6618 0.6001 0.3054 0.058 Uiso 1 1 calc R . .
C3C C 0.968(2) 0.7661(8) 0.588(4) 0.084(9) Uani 1 1 d . . .
H3C1 H 0.9528 0.8015 0.5748 0.101 Uiso 1 1 calc R . .
H3C2 H 1.0274 0.7539 0.6998 0.101 Uiso 1 1 calc R . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
_geom_angle_publ_flag
O2D Ba O2E 141.9(4) 1_554 2_565 ?
O2D Ba O1C 107.6(4) 1_554 . ?
O2E Ba O1C 69.2(4) 2_565 . ?
O2D Ba O1B 74.2(4) 1_554 . ?
O2E Ba O1B 136.4(4) 2_565 . ?
O1C Ba O1B 77.1(4) . . ?
O2D Ba O1E 77.0(4) 1_554 . ?
O2E Ba O1E 76.1(4) 2_565 . ?
O1C Ba O1E 126.4(4) . . ?
O1B Ba O1E 147.6(4) . . ?
O2D Ba O1A 71.8(4) 1_554 . ?
O2E Ba O1A 73.2(4) 2_565 . ?
O1C Ba O1A 64.2(4) . . ?
O1B Ba O1A 115.8(3) . . ?
O1E Ba O1A 67.5(3) . . ?
O2D Ba O2D 109.6(3) 1_554 2_564 ?
O2E Ba O2D 93.2(4) 2_565 2_564 ?
O1C Ba O2D 137.0(4) . 2_564 ?
O1B Ba O2D 93.1(4) . 2_564 ?
O1E Ba O2D 82.9(4) . 2_564 ?
O1A Ba O2D 149.4(4) . 2_564 ?
O2D Ba O1D 144.2(4) 1_554 . ?
O2E Ba O1D 72.9(4) 2_565 . ?
O1C Ba O1D 72.3(3) . . ?
O1B Ba O1D 71.0(3) . . ?
O1E Ba O1D 133.2(3) . . ?
O1A Ba O1D 131.8(3) . . ?
O2D Ba O1D 65.0(3) 2_564 . ?
O2D Ba O1D 66.0(3) 1_554 2_564 ?
O2E Ba O1D 137.4(3) 2_565 2_564 ?
O1C Ba O1D 145.8(3) . 2_564 ?
O1B Ba O1D 68.8(3) . 2_564 ?
O1E Ba O1D 86.2(3) . 2_564 ?
O1A Ba O1D 134.3(3) . 2_564 ?
O2D Ba O1D 45.8(3) 2_564 2_564 ?
O1D Ba O1D 93.6(3) . 2_564 ?
O2D Ba C1D 88.9(4) 1_554 2_564 ?
O2E Ba C1D 115.4(4) 2_565 2_564 ?
O1C Ba C1D 145.6(4) . 2_564 ?
O1B Ba C1D 79.0(3) . 2_564 ?
O1E Ba C1D 86.1(4) . 2_564 ?
O1A Ba C1D 149.9(4) . 2_564 ?
O2D Ba C1D 22.4(3) 2_564 2_564 ?
O1D Ba C1D 76.8(3) . 2_564 ?
O1D Ba C1D 23.5(3) 2_564 2_564 ?
O2D Ba Ba 38.1(2) 1_554 2_564 ?
O2E Ba Ba 133.6(3) 2_565 2_564 ?
O1C Ba Ba 145.7(3) . 2_564 ?
O1B Ba Ba 89.5(2) . 2_564 ?
O1E Ba Ba 58.4(3) . 2_564 ?
O1A Ba Ba 95.2(3) . 2_564 ?
O2D Ba Ba 74.2(2) 2_564 2_564 ?
O1D Ba Ba 132.94(18) . 2_564 ?
O1D Ba Ba 39.5(2) 2_564 2_564 ?
C1D Ba Ba 57.3(3) 2_564 2_564 ?
O2D Ba Ba 146.1(2) 1_554 2_565 ?
O2E Ba Ba 62.7(3) 2_565 2_565 ?
O1C Ba Ba 103.8(3) . 2_565 ?
O1B Ba Ba 101.3(2) . 2_565 ?
O1E Ba Ba 94.4(3) . 2_565 ?
O1A Ba Ba 135.4(3) . 2_565 ?
O2D Ba Ba 36.5(2) 2_564 2_565 ?
O1D Ba Ba 39.9(2) . 2_565 ?
O1D Ba Ba 80.9(2) 2_564 2_565 ?
C1D Ba Ba 57.5(3) 2_564 2_565 ?
Ba Ba Ba 109.73(4) 2_564 2_565 ?
O1A C1A O2A 121.4(16) . . ?
O1A C1A C2A 122.6(17) . . ?
O2A C1A C2A 115.3(16) . . ?
C3A C2A C4A 126(2) . . ?
C3A C2A C1A 120(2) . . ?
C4A C2A C1A 113.8(18) . . ?
C1A O1A Ba 142.1(11) . . ?
O1B C1B O2B 122.5(15) . . ?
O1B C1B C2B 125.1(17) . . ?
O2B C1B C2B 111.7(15) . . ?
C3B C2B C4B 121(2) . . ?
C3B C2B C1B 125(2) . . ?
C4B C2B C1B 113.2(17) . . ?
C1B O1B Ba 138.4(11) . . ?
O1C C1C O2C 122.5(16) . . ?
O1C C1C C2C 122.1(18) . . ?
O2C C1C C2C 115.0(17) . . ?
C3C C2C C4C 129(2) . . ?
C3C C2C C1C 118(2) . . ?
C4C C2C C1C 112(2) . . ?
C1C O1C Ba 136.9(12) . . ?
O2D C1D O1D 123.6(14) . . ?
O2D C1D C2D 120.6(14) . . ?
O1D C1D C2D 115.8(13) . . ?
O2D C1D Ba 60.8(8) . 2_565 ?
O1D C1D Ba 63.5(7) . 2_565 ?
C2D C1D Ba 169.9(11) . 2_565 ?
C3D C2D C4D 124.6(15) . . ?
C3D C2D C1D 120.4(14) . . ?
C4D C2D C1D 115.0(15) . . ?
C1D O1D Ba 129.3(9) . . ?
C1D O1D Ba 92.9(8) . 2_565 ?
Ba O1D Ba 100.6(3) . 2_565 ?
C1D O2D Ba 147.0(11) . 1_556 ?
C1D O2D Ba 96.8(9) . 2_565 ?
Ba O2D Ba 105.5(3) 1_556 2_565 ?
O1E C1E O2E 122.2(16) . . ?
O1E C1E C2E 121.5(15) . . ?
O2E C1E C2E 115.9(15) . . ?
C3E C2E C4E 122.6(19) . . ?
C3E C2E C1E 118.7(18) . . ?
C4E C2E C1E 118.6(18) . . ?
C1E O1E Ba 130.9(11) . . ?
C1E O2E Ba 123.8(9) . 2_564 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba O2D 2.733(11) 1_554 ?
Ba O2E 2.765(12) 2_565 ?
Ba O1C 2.778(12) . ?
Ba O1B 2.780(11) . ?
Ba O1E 2.784(12) . ?
Ba O1A 2.816(11) . ?
Ba O2D 2.836(11) 2_564 ?
Ba O1D 2.871(11) . ?
Ba O1D 2.892(10) 2_564 ?
Ba C1D 3.227(14) 2_564 ?
Ba Ba 4.4333(18) 2_564 ?
Ba Ba 4.4333(18) 2_565 ?
C1A O1A 1.19(2) . ?
C1A O2A 1.31(2) . ?
C1A C2A 1.49(2) . ?
C2A C3A 1.34(3) . ?
C2A C4A 1.45(3) . ?
C1B O1B 1.190(19) . ?
C1B O2B 1.37(2) . ?
C1B C2B 1.46(3) . ?
C2B C3B 1.31(3) . ?
C2B C4B 1.45(3) . ?
O2C C1C 1.27(2) . ?
C1C O1C 1.23(2) . ?
C1C C2C 1.51(2) . ?
C2C C3C 1.37(3) . ?
C2C C4C 1.49(3) . ?
C1D O2D 1.240(18) . ?
C1D O1D 1.289(17) . ?
C1D C2D 1.52(2) . ?
C1D Ba 3.227(14) 2_565 ?
C2D C3D 1.38(3) . ?
C2D C4D 1.39(2) . ?
O1D Ba 2.892(10) 2_565 ?
O2D Ba 2.733(11) 1_556 ?
O2D Ba 2.836(11) 2_565 ?
C1E O1E 1.232(18) . ?
C1E O2E 1.259(18) . ?
C1E C2E 1.49(2) . ?
C2E C3E 1.35(3) . ?
C2E C4E 1.45(3) . ?
O2E Ba 2.765(12) 2_564 ?
