Co-crystal of Ti4Ni2 and Ti8Ni4 clusters with enhanced photochemical properties
Wang, Chao; Lu, Yong Jun; Rao, Ming Yang; Chen, Ning; Wang, Shou Juan; Kong, Fan Gong; CrystEngComm 23 (2021) 4402–4407; doi:10.1039/D1CE00369K

data_7242884
_publ_section_title
;
 Co-crystal of Ti4Ni2 and Ti8Ni4 clusters with enhanced photochemical
 properties
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4402
_journal_page_last               4407
_journal_paper_doi               10.1039/D1CE00369K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         '2(C40 H32 Ni O14 Ti2), C2 H3 N'
_chemical_formula_sum            'C82 H67 N Ni2 O28 Ti4'
_chemical_formula_weight         1823.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2020-12-27 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                103.963(3)
_cell_angle_beta                 91.480(3)
_cell_angle_gamma                116.861(3)
_cell_formula_units_Z            2
_cell_length_a                   14.4874(9)
_cell_length_b                   14.5800(9)
_cell_length_c                   22.5228(15)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      2.27
_cell_volume                     4068.4(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_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  0.1120
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            79447
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         1.976
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.0426
_exptl_absorpt_correction_T_min  0.0224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1199 before and 0.1034 after correction.
The Ratio of minimum to maximum transmission is 0.5258.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       block
_exptl_crystal_F_000             1868
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1059
_refine_ls_number_reflns         16593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0839P)^2^+0.8666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10854
_reflns_number_total             16593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00369k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7242884--7242885.cif.'
_cod_database_code               7242884
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C33(H33),
 C34(H34), C36(H36), C38(H38), C39(H39), C41(H41), C43(H43), C44(H44), C46(H46),
  C48(H48), C49(H49), C50(H50), C51(H51), C56(H56), C57(H57), C63(H63),
 C66(H66), C67(H67), C71(H71), C73(H73), C19(H19), C23(H23), C27(H27), C31(H31),
  C32(H32), C35(H35), C42(H42), C45(H45), C47(H47), C52(H52), C53(H53),
 C54(H54), C58(H58), C59(H59), C60(H60), C62(H62), C65(H65), C68(H68), C69(H69),
  C72(H72), C74(H74), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80)
2.b Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C55(H55A,H55B,H55C), C70(H70A,H70B,H70C), C75(H75A,H75B,
 H75C), C82(H82A,H82B,H82C)
;
_shelx_res_checksum              33296
_olex2_submission_special_instructions 'No special instructions were received'