[Ti<sub>8</sub>Zr<sub>2</sub>O<sub>12</sub>(COO)<sub>16</sub>] Cluster: An Ideal Inorganic Building Unit for Photoactive Metal-Organic Frameworks.
Yuan, Shuai; Qin, Jun-Sheng; Xu, Hai-Qun; Su, Jie; Rossi, Daniel; Chen, Yuanping; Zhang, Liangliang; Lollar, Christina; Wang, Qi; Jiang, Hai-Long; Son, Dong Hee; Xu, Hongyi; Huang, Zhehao; Zou, Xiaodong; Zhou, Hong-Cai; ACS central science 4 (2018) 105–111; doi:10.1021/acscentsci.7b00497

data_4516792
_publ_section_title
;
 [Ti<sub>8</sub>Zr<sub>2</sub>O<sub>12</sub>(COO)<sub>16</sub>] Cluster:
 An Ideal Inorganic Building Unit for Photoactive Metal-Organic
 Frameworks.
;
_journal_issue                   1
_journal_name_full               'ACS central science'
_journal_page_first              105
_journal_page_last               111
_journal_paper_doi               10.1021/acscentsci.7b00497
_journal_volume                  4
_journal_year                    2018
_chemical_formula_moiety         'C112 H80 O44 Ti8 Zr2'
_chemical_formula_sum            'C112 H80 O44 Ti8 Zr2'
_chemical_formula_weight         2695.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-08-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.287(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.896(4)
_cell_length_b                   24.070(6)
_cell_length_c                   15.304(4)
_cell_measurement_reflns_used    4819
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.4981
_cell_measurement_theta_min      2.6626
_cell_volume                     5486(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48548
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.695
_diffrn_reflns_theta_min         1.887
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.824
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         12788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.6377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8972
_reflns_number_total             12788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oc7b00497_si_002.cif
_cod_data_source_block           '[Ti8Zr2O12(PhCOO)16]'
_cod_depositor_comments
;

2021-08-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C224 H160 O88 Ti16 Zr4'
_cod_original_formula_weight         5390.79
_cod_original_formula_moiety         '2(C112 H80 O44 Ti8 Zr2)'
_cod_original_formula_units_Z            1
_cod_database_code               4516792
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.937
_shelx_estimated_absorpt_t_min   0.922
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C61(H61), C79(H79), C97(H97), C105(H105), C110(H110), C124(H124),
 C126(H126), C130(H130), C138(H138), C139(H139), C146(H146), C152(H152),
 C155(H155), C168(H168), C170(H170), C171(H171), C183(H183), C193(H193),
 C196(H196), C198(H198), C200(H200), C204(H204), C205(H205), C209(H209),
 C214(H214), C222(H222), C229(H229), C240(H240), C254(H254), C255(H255),
 C261(H261), C266(H266), C273(H273), C277(H277), C293(H293), C298(H298),
 C304(H304), C308(H308), C312(H312)
;
_olex2_submission_special_instructions 'No special instructions were received'