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_7703358
_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         'C66 H70 O36 P2 Ti6 Zn2'
_chemical_formula_sum            'C66 H70 O36 P2 Ti6 Zn2'
_chemical_formula_weight         1919.16
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-31
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.7219(12)
_cell_length_b                   31.7219(12)
_cell_length_c                   15.9319(7)
_cell_measurement_reflns_used    22352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.6447
_cell_volume                     16031.9(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62659
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.645
_exptl_absorpt_coefficient_mu    1.281
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8648
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       block
_exptl_crystal_F_000             107
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         9161
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0734
_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^)+(0.0838P)^2^+92.8426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2005
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8698
_reflns_number_total             9161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04886c2.cif
_cod_data_source_block           shelxl
_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_original_cell_volume        16031.9(14)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7703358
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2-C1
 1.43 with sigma of 0.01
 O2-H2
 0.85 with sigma of 0.01
 C1-H2
 1.875796 with sigma of 0.02
 Zn01-H2
 2.781692 with sigma of 0.02
3. Others
 Fixed Sof: H18A(0.5) H18B(0.5) H18C(0.5) H18D(0.5) H6A(0.5) H6B(0.5) H3A(0.5)
 H3B(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C11(0.5) H11(0.5) C10(0.5)
 H10(0.5) C4(0.5) H4(0.5) C5(0.5) H5(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
4.a Riding coordinates:
 C32(H32), C30(H30), C31(H31), C22(H22), C35(H35A,H35B), C12(H12), C16(H16),
 C14(H14), C15(H15), C18(H18A,H18B), C18(H18C,H18D), C25(H25), C23(H23),
 C13(H13), C24(H24), C36(H36A,H36B,H36C), C2(H2A,H2B,H2C), C6(H6A), C6(H6B),
 C3(H3A), C3(H3B), C1(H1C,H1D), C20(H20A,H20B,H20C), C11(H11), C4(H4), C5(H5),
 C19(H19A,H19B,H19C)
4.b Rotating group:
 O1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C10(H10)
;
_shelx_res_checksum              31145
_olex2_submission_special_instructions 'No special instructions were received'