Facile and scalable synthesis of Ti<sub>6</sub>Mn<sub>2</sub> oxo-cluster nanocrystals with flower-like morphology and excellent photocatalytic properties.
Zhang, Kai; Lin, Ping; Du, Shao-Wu; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2444–2451; doi:10.1039/c9dt04886c

data_7703356
_publ_section_title
;
 Facile and scalable synthesis of Ti<sub>6</sub>Mn<sub>2</sub> oxo-cluster
 nanocrystals with flower-like morphology and excellent photocatalytic
 properties.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2444
_journal_page_last               2451
_journal_paper_doi               10.1039/c9dt04886c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         "'C72 H78 Cl2 O34 P2 Tb2 Ti6, 2(C3 H8 O)"
_chemical_formula_sum            'C78 H94 Cl2 O36 P2 Tb2 Ti6'
_chemical_formula_weight         2345.46
_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   mixed
_audit_creation_date             2019-05-09
_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.	2020-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                74.228(3)
_cell_angle_beta                 84.884(4)
_cell_angle_gamma                62.691(3)
_cell_formula_units_Z            1
_cell_length_a                   13.6150(14)
_cell_length_b                   13.6873(13)
_cell_length_c                   14.1064(17)
_cell_measurement_reflns_used    6599
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.2099
_cell_volume                     2245.9(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23395
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.916
_exptl_absorpt_coefficient_mu    2.238
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7583
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2010
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0350P)^2^+0.0332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9433
_reflns_number_total             10222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04886c2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703356--7703358.cif.
;
_cod_database_code               7703356
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.772
_shelx_estimated_absorpt_t_min   0.292
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H17 of O17
 At 1.5 times of:
  All C(H,H,H) groups, H18 of O18
2.a Riding coordinates:
 O17(H17)
2.b Ternary CH refined with riding coordinates:
 C14(H14), C17(H17A), C34(H34), C37(H37)
2.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C5(H5), C24(H24), C21(H21), C28(H28), C4(H4), C12(H12), C2(H2),
 C8(H8), C30(H30), C29(H29), C3(H3), C22(H22), C23(H23), C9(H9), C10(H10),
 C11(H11)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C), C38(H38A,H38B,H38C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C39(H39A,
 H39B,H39C)
2.e Idealised tetrahedral OH refined as rotating group:
 O18(H18)
;
_shelx_res_checksum              47407
_olex2_submission_special_instructions 'No special instructions were received'