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_7700763
_publ_section_title
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 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         'C70 H56 Ag O19 P Ti4, C2 H3 N'
_chemical_formula_sum            'C72 H59 Ag N O19 P Ti4'
_chemical_formula_weight         1572.64
_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   mixed
_audit_creation_date             2019-07-11
_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                88.5520(10)
_cell_angle_beta                 67.5800(10)
_cell_angle_gamma                79.1470(10)
_cell_formula_units_Z            2
_cell_length_a                   14.1578(2)
_cell_length_b                   15.2500(2)
_cell_length_c                   17.4641(3)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      2.28
_cell_volume                     3418.76(9)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0192
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25786
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.604
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.862
_refine_diff_density_min         -2.399
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         12006
_refine_ls_number_restraints     787
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0437P)^2^+17.7790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9864
_reflns_number_total             12006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02508a2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7700762--7700767.cif.'
_cod_database_code               7700763
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.893
_shelx_estimated_absorpt_t_min   0.839
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H50A,H50B,H50C} of C50, {H57A,H57B,H57C} of C57, {H64A,
  H64B,H64C} of C64
 At 1.5 times of:
  {H72A,H72B,H72C} of C72
2. Restrained distances
 C36-O18 = O18A-C36
 1.22 with sigma of 0.01
 N1-C71
 1.15 with sigma of 0.01
 C71-C72
 1.52 with sigma of 0.01
 C36-C37A
 1.52 with sigma of 0.01
 C36-C37 = C29-C30
 1.52 with sigma of 0.01
3. Rigid bond restraints
 Ag1, O19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O18A, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C22, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C36, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33,
  C34, C35, C36, C37, C38, C39, C40, C41, C42, C37A, C38A, C39A, C40A, C41A,
 C42A, 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
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C27, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C34, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C41A, C42A
 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 C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\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 C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A
\\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: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C42A)
\\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(O18) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C6) = Uanis(C7)
Uanis(C71) = Uanis(C72)
5. Others
 Sof(C37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=
 Sof(C41A)=Sof(H41A)=Sof(C42A)=Sof(H42A)=Sof(O18A)=Sof(O19A)=1-FVAR(1)
 Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C41)=
 Sof(H41)=Sof(C42)=Sof(H42)=Sof(O18)=Sof(O19)=FVAR(1)
6.a Riding coordinates:
 C38A(H38A), C39A(H39A), C40A(H40A), C41A(H41A), C42A(H42A)
6.b Me refined with riding coordinates:
 C50(H50A,H50B,H50C), C57(H57A,H57B,H57C), C64(H64A,H64B,H64C)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C45(H45),
  C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53), C55(H55),
 C56(H56), C59(H59), C60(H60), C62(H62), C63(H63), C66(H66), C67(H67), C69(H69),
  C70(H70)
6.d Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C23(C24,C25,C26,C27,C28), C30(C31,C32,C33,C34,C35),
 C37(C38,C39,C40,C41,C42), C37A(C38A,C39A,C40A,C41A,C42A)
6.e Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C)
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_shelx_res_checksum              59437
_olex2_submission_special_instructions 'No special instructions were received'