A series of silver doped butterfly-like Ti<sub>8</sub>Ag<sub>2</sub> clusters with two Ag ions panelled on a Ti<sub>8</sub> surface.
Yu, You-Zhu; Guo, Yao; Zhang, Yan-Ru; Liu, Min-Min; Feng, Ya-Ru; Geng, Cui-Huan; Zhang, Xian-Ming; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13423–13429; doi:10.1039/c9dt02508a

data_7700764
_publ_section_title
;
 A series of silver doped butterfly-like Ti<sub>8</sub>Ag<sub>2</sub>
 clusters with two Ag ions panelled on a Ti<sub>8</sub> surface.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13423
_journal_page_last               13429
_journal_paper_doi               10.1039/c9dt02508a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C190 H212 Ag2 O38 P2 Ti8, 4(C2 H3 N)'
_chemical_formula_sum            'C198 H224 Ag2 N4 O38 P2 Ti8'
_chemical_formula_weight         3928.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-07-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-17 deposited with the CCDC.    2019-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                107.8060(10)
_cell_angle_beta                 112.2850(10)
_cell_angle_gamma                104.1300(10)
_cell_formula_units_Z            1
_cell_length_a                   16.6988(3)
_cell_length_b                   18.6668(3)
_cell_length_c                   19.6322(3)
_cell_measurement_reflns_used    9654
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      32.81
_cell_measurement_theta_min      2.77
_cell_volume                     4920.39(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            78290
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.834
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.550
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1021
_refine_ls_number_reflns         24262
_refine_ls_number_restraints     956
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+7.9318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21452
_reflns_number_total             24262
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02508a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7700762--7700767.cif.'
_cod_original_cell_volume        4920.38(15)
_cod_database_code               7700764
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.896
_shelx_estimated_absorpt_t_min   0.857
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2. Restrained distances
 N1-C97
 1.15 with sigma of 0.01
 C91-C90 = C90-C92 = C90-C93 = C96-C97 = C94-C95
 1.52 with sigma of 0.01
3. Rigid bond restraints
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C017,
 C17, C18, C19, C20, C21, C19A, C20A, C21A, C22, C23, C24, C25, C26, C27, C28,
 C29, C30, C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44,
  C45, C46, C47, C48, C49, C50, C51, C52, C53, C54, C55, C56, C57, C58, C59,
 C60, C61, C62, C63, C64, C65, C66, C67, C68, C69, C70, C71, C72, C73, C74, C75,
  C76, C77, C78, C79, C80, C81, C82, C83, C84, C85, C86, C87, C88, C89, C90,
 C91, C92, C93, C94, C95, C96, C97, C02Q
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim
C017 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C19A \\sim C20A
\\sim C21A \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim
C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim
C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim
C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim
C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim
C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim
C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim
C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C02Q: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C19) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C19A)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq,
Uanis(C96) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C95)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C02Q)
Uanis(C40) = Uanis(C41) = Uanis(C42) = Uanis(C43)
Uanis(C29) = Uanis(C30) = Uanis(C31) = Uanis(C32)
Uanis(C18) = Uanis(C19) = Uanis(C19A) = Uanis(C20) = Uanis(C20A) = Uanis(C21) =
Uanis(C21A)
Uanis(C79) = Uanis(C80) = Uanis(C81) = Uanis(C82)
Uanis(C90) = Uanis(C91) = Uanis(C92) = Uanis(C93)
Uanis(C69) = Uanis(C70) = Uanis(C71) = Uanis(C72)
5. Others
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
6.a Me refined with riding coordinates:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F),
 C21A(H21D,H21E,H21F), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C70(H70A,
 H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C80(H80A,H80B,H80C),
 C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C91(H91A,H91B,H91C), C92(H92A,H92B,
 H92C), C93(H93A,H93B,H93C), C02Q(H02A,H02B,H02C)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C13(H13), C14(H14), C16(H16), C017(H017),
 C17(H17), C24(H24), C25(H25), C27(H27), C28(H28), C35(H35), C36(H36), C38(H38),
  C39(H39), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C51(H51),
 C52(H52), C53(H53), C54(H54), C55(H55), C57(H57), C58(H58), C59(H59), C60(H60),
  C61(H61), C64(H64), C65(H65), C67(H67), C68(H68), C74(H74), C76(H76),
 C78(H78), C85(H85), C86(H86), C88(H88), C89(H89)
6.c Idealised Me refined as rotating group:
 C94(H94A,H94B,H94C), C96(H96A,H96B,H96C)
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_shelx_res_checksum              26947
_olex2_submission_special_instructions 'No special instructions were received'