#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:24:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179968 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/62/7026214.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_7026214
loop_
_publ_author_name
'Seisenbaeva, Gulaim A.'
'Mallah, Talal'
'Kessler, Vadim G.'
_publ_section_title
;
 Highly symmetric organic ligand-capped Lindqvist structures derived from
 3d-elements.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7774
_journal_page_last               7779
_journal_paper_doi               10.1039/c0dt00275e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C36 H68 Ni2 O16 Ti2'
_chemical_formula_weight         970.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 111.246(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.995(8)
_cell_length_b                   14.664(10)
_cell_length_c                   14.907(7)
_cell_measurement_reflns_used    618
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.00
_cell_measurement_theta_min      1.88
_cell_volume                     2444(3)
_computing_cell_refinement       'Bruker SAINTPLUS'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTPLUS'
_computing_molecular_graphics    'Bruker SHELXTL 6.31'
_computing_publication_material  'Bruker SHELXTL 6.31'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'SMART CCD 1k'
_diffrn_measurement_method       'Omega scan'
_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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5787
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  0.8485
_exptl_absorpt_correction_T_min  0.6601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2769
_refine_ls_number_restraints     242
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0605
_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)+(0.0847P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                1479
_reflns_number_total             2769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00275e.txt
_cod_data_source_block           nitiet1m
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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      P2(1)/n
_cod_database_code               7026214
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ni1 Ni 0.41707(9) 0.58370(7) 0.00939(7) 0.0586(4) Uani 1 1 d U
Ti2 Ti 0.50844(14) 0.43383(9) 0.17050(11) 0.0638(5) Uani 1 1 d U
O1 O 0.4232(4) 0.4385(3) 0.0234(3) 0.0520(13) Uani 1 1 d U
O2 O 0.3548(4) 0.5860(3) -0.1394(3) 0.0619(14) Uani 1 1 d U
O3 O 0.4359(5) 0.7197(3) 0.0154(4) 0.0728(16) Uani 1 1 d U
O4 O 0.5012(5) 0.5620(3) 0.1546(4) 0.0668(15) Uani 1 1 d U
O5 O 0.3482(5) 0.4342(4) 0.1883(4) 0.0767(16) Uani 1 1 d U
O6 O 0.4832(5) 0.2961(3) 0.1690(4) 0.0751(16) Uani 1 1 d U
O7 O 0.2567(5) 0.5947(4) 0.0196(4) 0.0751(16) Uani 1 1 d U
O8 O 0.5864(6) 0.4314(4) 0.2994(4) 0.0874(18) Uani 1 1 d U
C10 C 0.2191(12) 0.3805(11) -0.0317(11) 0.215(8) Uani 1 1 d U
H10A H 0.1673 0.3417 -0.0811 0.322 Uiso 1 1 calc R
H10B H 0.1851 0.4405 -0.0381 0.322 Uiso 1 1 calc R
H10C H 0.2282 0.3562 0.0304 0.322 Uiso 1 1 calc R
C11 C 0.3573(10) 0.7768(6) 0.0162(6) 0.080(3) Uani 1 1 d U
C12 C 0.4660(16) 0.6548(9) 0.2673(10) 0.204(8) Uani 1 1 d U
H12A H 0.4992 0.7001 0.3162 0.306 Uiso 1 1 calc R
H12B H 0.4455 0.6015 0.2954 0.306 Uiso 1 1 calc R
H12C H 0.3956 0.6787 0.2184 0.306 Uiso 1 1 calc R
C13 C 0.2488(9) 0.7548(7) 0.0231(7) 0.089(3) Uani 1 1 d U
H13A H 0.2007 0.8032 0.0271 0.107 Uiso 1 1 calc R
C14 C 0.2040(9) 0.6673(8) 0.0248(6) 0.081(3) Uani 1 1 d U
C15 C 0.3199(9) 0.2809(7) 0.2149(7) 0.098(3) Uani 1 1 d U
H15A H 0.2731 0.2398 0.2331 0.118 Uiso 1 1 calc R
C16 C 0.2495(9) 0.6377(6) -0.1959(6) 0.088(3) Uani 1 1 d U
H16A H 0.2653 0.6713 -0.2461 0.105 Uiso 1 1 calc R
H16B H 0.2294 0.6811 -0.1550 0.105 Uiso 1 1 calc R
C17 C 0.4132(10) 0.2458(6) 0.1919(7) 0.084(3) Uani 1 1 d U
C18 C 0.2907(9) 0.3725(7) 0.2129(7) 0.085(3) Uani 1 1 d U
C21 C 0.1468(10) 0.5732(9) -0.2402(8) 0.161(5) Uani 1 1 d U
H21A H 0.0771 0.6070 -0.2781 0.242 Uiso 1 1 calc R
H21B H 0.1306 0.5409 -0.1903 0.242 Uiso 1 1 calc R
H21C H 0.1671 0.5304 -0.2806 0.242 Uiso 1 1 calc R
C22 C 0.0816(9) 0.6575(8) 0.0303(8) 0.132(4) Uani 1 1 d U
H22A H 0.0625 0.5940 0.0308 0.198 Uiso 1 1 calc R
H22B H 0.0234 0.6864 -0.0246 0.198 Uiso 1 1 calc R
H22C H 0.0809 0.6859 0.0881 0.198 Uiso 1 1 calc R
C23 C 0.3218(10) 0.3849(7) -0.0399(8) 0.112(4) Uani 1 1 d U
H23A H 0.3072 0.4058 -0.1049 0.135 Uiso 1 1 calc R
H23B H 0.3501 0.3225 -0.0366 0.135 Uiso 1 1 calc R
C24 C 0.3905(10) 0.8758(6) 0.0068(7) 0.122(4) Uani 1 1 d U
H24A H 0.4679 0.8781 0.0015 0.183 Uiso 1 1 calc R
H24B H 0.3924 0.9094 0.0626 0.183 Uiso 1 1 calc R
H24C H 0.3322 0.9023 -0.0497 0.183 Uiso 1 1 calc R
C26 C 0.4357(11) 0.1466(6) 0.1926(8) 0.124(4) Uani 1 1 d U
H26A H 0.5044 0.1357 0.1755 0.186 Uiso 1 1 calc R
H26B H 0.3672 0.1170 0.1470 0.186 Uiso 1 1 calc R
H26C H 0.4500 0.1227 0.2558 0.186 Uiso 1 1 calc R
C27 C 0.570(2) 0.4243(13) 0.4385(13) 0.223(8) Uani 1 1 d DU
C29 C 0.690(3) 0.385(2) 0.450(2) 0.164(9) Uani 0.40(2) 1 d PDU
C29A C 0.622(3) 0.3811(16) 0.3830(15) 0.161(8) Uani 0.60(2) 1 d PDU
C31 C 0.5463(13) 0.6328(7) 0.2282(8) 0.136(5) Uani 1 1 d U
H31A H 0.6187 0.6112 0.2782 0.164 Uiso 1 1 calc R
H31B H 0.5665 0.6867 0.1995 0.164 Uiso 1 1 calc R
C33 C 0.1841(9) 0.4029(8) 0.2341(7) 0.124(4) Uani 1 1 d U
H33A H 0.1781 0.4682 0.2300 0.185 Uiso 1 1 calc R
H33B H 0.1924 0.3838 0.2978 0.185 Uiso 1 1 calc R
H33C H 0.1132 0.3763 0.1883 0.185 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 0.0000 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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
O7 Ni1 O3 90.7(2) . .
O7 Ni1 O4 92.9(2) . .
O3 Ni1 O4 95.9(2) . .
O7 Ni1 O2 95.6(2) . .
O3 Ni1 O2 91.3(2) . .
O4 Ni1 O2 168.76(19) . .
O7 Ni1 O1 94.2(2) . .
O3 Ni1 O1 170.63(19) . .
O4 Ni1 O1 75.89(18) . .
O2 Ni1 O1 96.16(19) . .
O7 Ni1 O1 171.0(2) . 3_665
O3 Ni1 O1 93.8(2) . 3_665
O4 Ni1 O1 94.4(2) . 3_665
O2 Ni1 O1 76.47(19) . 3_665
O1 Ni1 O1 82.55(18) . 3_665
O7 Ni1 Ti2 131.03(16) . 3_665
O3 Ni1 Ti2 93.32(16) . 3_665
O4 Ni1 Ti2 134.91(16) . 3_665
O2 Ni1 Ti2 35.59(14) . 3_665
O1 Ni1 Ti2 89.52(13) . 3_665
O1 Ni1 Ti2 40.88(13) 3_665 3_665
O7 Ni1 Ti2 94.41(17) . .
O3 Ni1 Ti2 131.17(16) . .
O4 Ni1 Ti2 35.41(14) . .
O2 Ni1 Ti2 136.12(15) . .
O1 Ni1 Ti2 40.49(13) . .
O1 Ni1 Ti2 88.57(12) 3_665 .
Ti2 Ni1 Ti2 117.92(5) 3_665 .
O8 Ti2 O4 97.8(2) . .
O8 Ti2 O2 95.6(3) . 3_665
O4 Ti2 O2 97.3(2) . 3_665
O8 Ti2 O6 90.5(2) . .
O4 Ti2 O6 168.9(2) . .
O2 Ti2 O6 89.1(2) 3_665 .
O8 Ti2 O5 90.6(3) . .
O4 Ti2 O5 90.7(2) . .
O2 Ti2 O5 169.2(2) 3_665 .
O6 Ti2 O5 82.0(2) . .
O8 Ti2 O1 178.6(3) . .
O4 Ti2 O1 81.4(2) . .
O2 Ti2 O1 83.3(2) 3_665 .
O6 Ti2 O1 90.4(2) . .
O5 Ti2 O1 90.6(2) . .
O8 Ti2 Ni1 135.3(2) . 3_665
O4 Ti2 Ni1 89.32(16) . 3_665
O2 Ti2 Ni1 39.75(15) 3_665 3_665
O6 Ti2 Ni1 89.81(16) . 3_665
O5 Ti2 Ni1 133.56(17) . 3_665
O1 Ti2 Ni1 43.57(13) . 3_665
O8 Ti2 Ni1 136.78(18) . .
O4 Ti2 Ni1 38.99(16) . .
O2 Ti2 Ni1 90.78(16) 3_665 .
O6 Ti2 Ni1 132.36(16) . .
O5 Ti2 Ni1 90.78(16) . .
O1 Ti2 Ni1 42.41(12) . .
Ni1 Ti2 Ni1 62.08(5) 3_665 .
C23 O1 Ti2 130.0(5) . .
C23 O1 Ni1 118.7(5) . .
Ti2 O1 Ni1 97.10(18) . .
C23 O1 Ni1 111.6(5) . 3_665
Ti2 O1 Ni1 95.54(19) . 3_665
Ni1 O1 Ni1 97.45(18) . 3_665
C16 O2 Ti2 126.2(5) . 3_665
C16 O2 Ni1 122.1(5) . .
Ti2 O2 Ni1 104.7(2) 3_665 .
C11 O3 Ni1 126.0(6) . .
C31 O4 Ti2 128.5(6) . .
C31 O4 Ni1 125.9(5) . .
Ti2 O4 Ni1 105.6(2) . .
C18 O5 Ti2 132.4(6) . .
C17 O6 Ti2 133.7(6) . .
C14 O7 Ni1 126.5(6) . .
C29A O8 C29 18.5(15) . .
C29A O8 Ti2 147.7(11) . .
C29 O8 Ti2 163.0(9) . .
O3 C11 C13 124.9(9) . .
O3 C11 C24 114.2(10) . .
C13 C11 C24 120.9(9) . .
C11 C13 C14 126.6(9) . .
O7 C14 C13 125.0(9) . .
O7 C14 C22 116.4(10) . .
C13 C14 C22 118.6(9) . .
C18 C15 C17 125.2(9) . .
O2 C16 C21 109.2(8) . .
O6 C17 C15 121.9(9) . .
O6 C17 C26 116.3(10) . .
C15 C17 C26 121.8(10) . .
O5 C18 C15 122.5(10) . .
O5 C18 C33 116.4(9) . .
C15 C18 C33 121.0(9) . .
C10 C23 O1 124.4(12) . .
C29A C27 C29 42.1(12) . .
C29A C29 C27 61.7(15) . .
C29A C29 O8 25(2) . .
C27 C29 O8 66.7(14) . .
C29 C29A C27 76.3(14) . .
C29 C29A O8 137(3) . .
C27 C29A O8 104(2) . .
C12 C31 O4 111.7(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O7 1.991(6) .
Ni1 O3 2.006(5) .
Ni1 O4 2.055(5) .
Ni1 O2 2.068(5) .
Ni1 O1 2.138(5) .
Ni1 O1 2.167(5) 3_665
Ni1 Ti2 3.129(2) 3_665
Ni1 Ti2 3.145(2) .
Ti2 O8 1.807(6) .
Ti2 O4 1.892(5) .
Ti2 O2 1.882(5) 3_665
Ti2 O6 2.041(6) .
Ti2 O5 2.034(6) .
Ti2 O1 2.058(5) .
Ti2 Ni1 3.129(2) 3_665
O1 C23 1.468(10) .
O1 Ni1 2.167(5) 3_665
O2 C16 1.453(9) .
O2 Ti2 1.882(5) 3_665
O3 C11 1.263(9) .
O4 C31 1.465(11) .
O5 C18 1.269(10) .
O6 C17 1.254(10) .
O7 C14 1.255(10) .
O8 C29A 1.38(2) .
O8 C29 2.25(3) .
C10 C23 1.283(15) .
C11 C13 1.381(12) .
C11 C24 1.525(12) .
C12 C31 1.333(17) .
C13 C14 1.395(13) .
C14 C22 1.507(13) .
C15 C18 1.386(12) .
C15 C17 1.383(12) .
C16 C21 1.503(13) .
C17 C26 1.478(12) .
C18 C33 1.493(13) .
C27 C29A 1.365(17) .
C27 C29 1.506(19) .
C29 C29A 1.04(3) .
