#------------------------------------------------------------------------------
#$Date: 2025-08-18 16:20:24 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301776 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/29/1512943.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_1512943
loop_
_publ_author_name
'Timothy J. Boyle'
'Leigh Anna M. Ottley'
_publ_section_title
;
 Structural characterization of the coordination behavior of
 4,4'-di-methoxy,2,2'-di-ol-benzophenone modified metal
 alkoxides
;
_journal_issue                   1
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              69
_journal_page_last               80
_journal_paper_doi               10.1016/j.ica.2010.08.047
_journal_volume                  364
_journal_year                    2010
_chemical_formula_sum            'C60 H78 N2 O16 W2'
_chemical_formula_weight         1450.94
_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                 95.895(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.598(5)
_cell_length_b                   16.560(6)
_cell_length_c                   14.716(5)
_cell_measurement_temperature    173(2)
_cell_volume                     3053.9(19)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21058
_diffrn_reflns_theta_full        25.31
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    3.831
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.073
_refine_diff_density_max         1.674
_refine_diff_density_min         -2.368
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0552P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                4118
_reflns_number_total             5531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2010-69.cif
_cod_data_source_block           10mr311s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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_cell_volume        3054.0(19)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1512943
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
W1 W 0.25982(3) 0.08482(2) -0.01711(2) 0.02237(12) Uani 1 1 d .
O1 O 0.3215(4) 0.0504(3) 0.1046(4) 0.0275(14) Uani 1 1 d .
O2 O 0.4326(4) 0.1016(3) -0.0307(4) 0.0292(14) Uani 1 1 d .
O3 O 0.4918(5) 0.0881(4) 0.4058(4) 0.0385(15) Uani 1 1 d .
O4 O 0.2763(5) 0.1901(4) 0.0278(4) 0.0342(15) Uani 1 1 d .
O5 O 0.2464(5) 0.1191(4) -0.1370(4) 0.0317(14) Uani 1 1 d .
O6 O 0.1223(4) -0.2364(4) 0.1088(4) 0.0380(16) Uani 1 1 d .
O7 O 0.2897(4) -0.0258(3) -0.0528(4) 0.0251(13) Uani 1 1 d .
O8 O 0.1302(4) 0.0688(4) 0.0046(4) 0.0312(15) Uani 1 1 d .
N1 N 1.1215(7) 0.0629(6) 0.3148(6) 0.055(3) Uani 1 1 d .
C1 C 0.4091(6) 0.0728(5) 0.1593(6) 0.0236(18) Uani 1 1 d .
C2 C 0.4034(6) 0.0680(5) 0.2528(6) 0.025(2) Uani 1 1 d .
H2 H 0.3400 0.0489 0.2754 0.030 Uiso 1 1 calc R
C3 C 0.4895(7) 0.0910(5) 0.3133(6) 0.0274(19) Uani 1 1 d .
C4 C 0.3978(8) 0.0624(7) 0.4436(6) 0.049(3) Uani 1 1 d .
H4A H 0.3383 0.0979 0.4219 0.074 Uiso 1 1 calc R
H4B H 0.4096 0.0649 0.5104 0.074 Uiso 1 1 calc R
H4C H 0.3809 0.0068 0.4245 0.074 Uiso 1 1 calc R
C5 C 0.5834(7) 0.1191(5) 0.2804(6) 0.030(2) Uani 1 1 d .
H5 H 0.6429 0.1344 0.3217 0.035 Uiso 1 1 calc R
C6 C 0.5886(6) 0.1241(5) 0.1889(6) 0.0257(19) Uani 1 1 d .
H6 H 0.6523 0.1436 0.1672 0.031 Uiso 1 1 calc R
C7 C 0.5021(6) 0.1013(5) 0.1248(6) 0.0233(19) Uani 1 1 d .
C8 C 0.5111(7) 0.1104(5) 0.0286(6) 0.0239(19) Uani 1 1 d .
C9 C 0.2341(8) 0.2333(5) 0.1009(6) 0.037(2) Uani 1 1 d .
H9A H 0.2514 0.2035 0.1589 0.044 Uiso 1 1 calc R
H9B H 0.1555 0.2365 0.0888 0.044 Uiso 1 1 calc R
C10 C 0.2801(8) 0.3178(6) 0.1104(6) 0.036(2) Uani 1 1 d .
C11 C 0.3982(9) 0.3119(7) 0.1394(9) 0.066(4) Uani 1 1 d .
H11A H 0.4341 0.2881 0.0899 0.099 Uiso 1 1 calc R
H11B H 0.4100 0.2777 0.1939 0.099 Uiso 1 1 calc R
H11C H 0.4270 0.3659 0.1534 0.099 Uiso 1 1 calc R
C12 C 0.2239(9) 0.3611(6) 0.1850(7) 0.051(3) Uani 1 1 d .
H12A H 0.2485 0.4172 0.1903 0.077 Uiso 1 1 calc R
H12B H 0.2409 0.3335 0.2435 0.077 Uiso 1 1 calc R
H12C H 0.1465 0.3602 0.1684 0.077 Uiso 1 1 calc R
C13 C 0.2584(8) 0.3631(6) 0.0217(7) 0.044(3) Uani 1 1 d .
H13A H 0.2848 0.4186 0.0297 0.066 Uiso 1 1 calc R
H13B H 0.1814 0.3640 0.0033 0.066 Uiso 1 1 calc R
H13C H 0.2948 0.3363 -0.0257 0.066 Uiso 1 1 calc R
C14 C 0.2925(10) 0.1876(8) -0.1852(8) 0.065(3) Uani 1 1 d .
H14A H 0.3587 0.2061 -0.1492 0.078 Uiso 1 1 calc R
H14B H 0.2412 0.2331 -0.1899 0.078 Uiso 1 1 calc R
C15 C 0.3172(8) 0.1641(6) -0.2787(7) 0.041(3) Uani 1 1 d .
C16 C 0.3918(14) 0.0920(9) -0.2661(11) 0.112(6) Uani 1 1 d .
H16A H 0.4497 0.1040 -0.2183 0.169 Uiso 1 1 calc R
H16B H 0.4218 0.0806 -0.3236 0.169 Uiso 1 1 calc R
H16C H 0.3520 0.0447 -0.2481 0.169 Uiso 1 1 calc R
C17 C 0.2148(11) 0.1475(8) -0.3373(8) 0.081(5) Uani 1 1 d .
H17A H 0.1749 0.1053 -0.3088 0.122 Uiso 1 1 calc R
H17B H 0.2308 0.1294 -0.3978 0.122 Uiso 1 1 calc R
H17C H 0.1719 0.1969 -0.3435 0.122 Uiso 1 1 calc R
C18 C 0.3757(11) 0.2318(9) -0.3174(10) 0.097(5) Uani 1 1 d .
H18A H 0.3321 0.2809 -0.3186 0.146 Uiso 1 1 calc R
H18B H 0.3904 0.2182 -0.3797 0.146 Uiso 1 1 calc R
H18C H 0.4431 0.2410 -0.2794 0.146 Uiso 1 1 calc R
C19 C 0.2932(6) -0.0965(4) -0.0071(5) 0.0205(18) Uani 1 1 d .
C20 C 0.2026(6) -0.1282(5) 0.0267(5) 0.0236(19) Uani 1 1 d .
H20 H 0.1368 -0.0998 0.0171 0.028 Uiso 1 1 calc R
C21 C 0.2070(7) -0.2002(5) 0.0740(6) 0.030(2) Uani 1 1 d .
C22 C 0.3014(7) -0.2429(5) 0.0884(6) 0.030(2) Uani 1 1 d .
H22 H 0.3040 -0.2931 0.1198 0.036 Uiso 1 1 calc R
C23 C 0.3934(6) -0.2108(5) 0.0559(6) 0.028(2) Uani 1 1 d .
H23 H 0.4595 -0.2384 0.0678 0.034 Uiso 1 1 calc R
C24 C 0.3892(6) -0.1394(5) 0.0066(5) 0.0217(18) Uani 1 1 d .
C25 C 0.0217(7) -0.1965(6) 0.0933(8) 0.050(3) Uani 1 1 d .
H25A H 0.0247 -0.1452 0.1267 0.075 Uiso 1 1 calc R
H25B H -0.0340 -0.2308 0.1148 0.075 Uiso 1 1 calc R
H25C H 0.0052 -0.1861 0.0278 0.075 Uiso 1 1 calc R
C26 C 1.0923(9) 0.0492(6) 0.2273(7) 0.046(3) Uani 1 1 d .
H26 H 1.1476 0.0466 0.1881 0.055 Uiso 1 1 calc R
C27 C 0.9909(9) 0.0384(6) 0.1879(8) 0.049(3) Uani 1 1 d .
H27 H 0.9761 0.0290 0.1242 0.059 Uiso 1 1 calc R
C28 C 0.9118(9) 0.0419(7) 0.2437(9) 0.056(3) Uani 1 1 d .
H28 H 0.8396 0.0341 0.2196 0.067 Uiso 1 1 calc R
C29 C 1.0422(11) 0.0669(6) 0.3683(8) 0.060(3) Uani 1 1 d .
H29 H 1.0588 0.0773 0.4317 0.072 Uiso 1 1 calc R
C30 C 0.9362(10) 0.0564(7) 0.3341(9) 0.065(4) Uani 1 1 d .
H30 H 0.8813 0.0594 0.3737 0.078 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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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_3
O8 W1 O5 103.3(3) .
O8 W1 O4 98.7(3) .
O5 W1 O4 92.7(3) .
O8 W1 O7 96.8(3) .
O5 W1 O7 91.9(3) .
O4 W1 O7 162.3(3) .
O8 W1 O1 94.6(3) .
O5 W1 O1 162.0(2) .
O4 W1 O1 85.9(3) .
O7 W1 O1 84.5(2) .
O8 W1 O2 174.2(2) .
O5 W1 O2 82.5(2) .
O4 W1 O2 80.9(2) .
O7 W1 O2 82.8(2) .
O1 W1 O2 79.6(2) .
C1 O1 W1 133.4(5) .
C8 O2 W1 131.2(5) .
C3 O3 C4 118.0(7) .
C9 O4 W1 133.8(5) .
C14 O5 W1 133.5(6) .
C21 O6 C25 116.9(7) .
C19 O7 W1 132.7(5) .
C26 N1 C29 115.7(10) .
O1 C1 C2 117.0(7) .
O1 C1 C7 122.5(8) .
C2 C1 C7 120.5(8) .
C3 C2 C1 120.3(7) .
C3 C2 H2 119.8 .
C1 C2 H2 119.8 .
O3 C3 C2 124.6(8) .
O3 C3 C5 115.2(8) .
C2 C3 C5 120.2(8) .
O3 C4 H4A 109.5 .
O3 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
O3 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
C6 C5 C3 119.4(8) .
C6 C5 H5 120.3 .
C3 C5 H5 120.3 .
C5 C6 C7 122.1(8) .
C5 C6 H6 118.9 .
C7 C6 H6 118.9 .
C1 C7 C6 117.5(8) .
C1 C7 C8 122.9(8) .
C6 C7 C8 119.6(7) .
O2 C8 C7 122.3(8) .
O2 C8 C24 115.4(8) 3_655
C7 C8 C24 122.1(8) 3_655
O4 C9 C10 111.2(7) .
O4 C9 H9A 109.4 .
C10 C9 H9A 109.4 .
O4 C9 H9B 109.4 .
C10 C9 H9B 109.4 .
H9A C9 H9B 108.0 .
C13 C10 C11 111.4(9) .
C13 C10 C9 110.3(8) .
C11 C10 C9 108.8(8) .
C13 C10 C12 109.2(8) .
C11 C10 C12 109.9(9) .
C9 C10 C12 107.2(8) .
C10 C11 H11A 109.5 .
C10 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
C10 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C10 C12 H12A 109.5 .
C10 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C10 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C10 C13 H13A 109.5 .
C10 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C10 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
O5 C14 C15 111.7(9) .
O5 C14 H14A 109.3 .
C15 C14 H14A 109.3 .
O5 C14 H14B 109.3 .
C15 C14 H14B 109.3 .
H14A C14 H14B 107.9 .
C18 C15 C14 108.4(10) .
C18 C15 C17 110.4(10) .
C14 C15 C17 109.2(10) .
C18 C15 C16 108.4(11) .
C14 C15 C16 106.0(10) .
C17 C15 C16 114.2(11) .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C15 C17 H17A 109.5 .
C15 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C15 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C15 C18 H18A 109.5 .
C15 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C15 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
O7 C19 C20 121.2(7) .
O7 C19 C24 119.8(7) .
C20 C19 C24 118.9(7) .
C21 C20 C19 120.9(7) .
C21 C20 H20 119.5 .
C19 C20 H20 119.5 .
O6 C21 C20 125.1(8) .
O6 C21 C22 114.2(7) .
C20 C21 C22 120.7(8) .
C21 C22 C23 118.8(8) .
C21 C22 H22 120.6 .
C23 C22 H22 120.6 .
C24 C23 C22 120.9(8) .
C24 C23 H23 119.6 .
C22 C23 H23 119.6 .
C23 C24 C19 119.7(7) .
C23 C24 C8 118.0(7) 3_655
C19 C24 C8 122.3(7) 3_655
O6 C25 H25A 109.5 .
O6 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
O6 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
N1 C26 C27 126.3(10) .
N1 C26 H26 116.8 .
C27 C26 H26 116.8 .
C28 C27 C26 117.0(11) .
C28 C27 H27 121.5 .
C26 C27 H27 121.5 .
C27 C28 C30 119.6(11) .
C27 C28 H28 120.2 .
C30 C28 H28 120.2 .
N1 C29 C30 121.9(11) .
N1 C29 H29 119.0 .
C30 C29 H29 119.0 .
C28 C30 C29 119.4(11) .
C28 C30 H30 120.3 .
C29 C30 H30 120.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O8 1.717(5) .
W1 O5 1.845(6) .
W1 O4 1.868(6) .
W1 O7 1.952(5) .
W1 O1 1.962(6) .
W1 O2 2.224(5) .
O1 C1 1.349(9) .
O2 C8 1.258(10) .
O3 C3 1.359(10) .
O3 C4 1.424(11) .
O4 C9 1.438(10) .
O5 C14 1.487(13) .
O6 C21 1.369(10) .
O6 C25 1.426(10) .
O7 C19 1.348(9) .
N1 C26 1.323(13) .
N1 C29 1.335(14) .
C1 C2 1.387(11) .
C1 C7 1.406(11) .
C2 C3 1.385(11) .
C2 H2 0.9500 .
C3 C5 1.403(12) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.356(11) .
C5 H5 0.9500 .
C6 C7 1.418(11) .
C6 H6 0.9500 .
C7 C8 1.440(11) .
C8 C24 1.487(11) 3_655
C9 C10 1.517(12) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C13 1.505(13) .
C10 C11 1.508(13) .
C10 C12 1.543(12) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.494(14) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C18 1.486(15) .
C15 C17 1.501(15) .
C15 C16 1.520(15) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.395(11) .
C19 C24 1.398(10) .
C20 C21 1.378(11) .
C20 H20 0.9500 .
C21 C22 1.381(11) .
C22 C23 1.403(11) .
C22 H22 0.9500 .
C23 C24 1.386(11) .
C23 H23 0.9500 .
C24 C8 1.487(11) 3_655
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.360(14) .
C26 H26 0.9500 .
C27 C28 1.356(14) .
C27 H27 0.9500 .
C28 C30 1.356(16) .
C28 H28 0.9500 .
C29 C30 1.389(16) .
C29 H29 0.9500 .
C30 H30 0.9500 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139041577
