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_7703357
_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         'C33 H33 Mn O17 P Ti3'
_chemical_formula_sum            'C33 H33 Mn O17 P Ti3'
_chemical_formula_weight         931.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2019-10-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-21 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.454(5)
_cell_length_b                   22.161(8)
_cell_length_c                   14.561(6)
_cell_measurement_reflns_used    15549
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.4099
_cell_measurement_theta_min      1.9249
_cell_volume                     3888(3)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27448
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.713
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       plate
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         6832
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.281
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+4.6432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6052
_reflns_number_total             6832
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04886c2.cif
_cod_data_source_block           a_CCDC1
_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               7703357
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Restrained distances
 O1-C2
 1.43 with sigma of 0.01
 C2-C1
 1.54 with sigma of 0.01
 O1-C2A
 1.43 with sigma of 0.01
 C2A-C1A
 1.54 with sigma of 0.01
 O1-H1B
 0.85 with sigma of 0.01
 O1-H1A
 0.85 with sigma of 0.01
 C2-H1B
 1.89259 with sigma of 0.02
 Mn04-H1B
 2.672943 with sigma of 0.02
 C2A-H1A
 1.899119 with sigma of 0.02
 Mn04-H1A
 2.84696 with sigma of 0.02
2. Others
 Fixed Sof: H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C1(0.5) H1C(0.5)
 H1D(0.5) H1E(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C2A(0.5) H2AA(0.5)
 H2AB(0.5)
 Fixed Uiso: H1A(0.114) H1B(0.114) H31(0.083) H28(0.071) H13(0.08) H3(0.092)
 H6(0.083) H18A(0.085) H18B(0.085) H11(0.107) H10(0.092) H20A(0.093)
 H20B(0.093) H12(0.102) H29(0.091) H4(0.112) H26(0.105) H30(0.094) H5(0.11)
 H17A(0.162) H17B(0.162) H17C(0.162) H24(0.116) H25(0.134) H22(0.128)
 H23(0.147) H19A(0.219) H19B(0.219) H19C(0.219) H2A(0.109) H2B(0.109)
 H1C(0.197) H1D(0.197) H1E(0.197) H1AA(0.268) H1AB(0.268) H1AC(0.268)
 H2AA(0.192) H2AB(0.192)
 Fixed X: H31(0.404009) H28(0.35227) H13(0.20722) H3(0.810921) H6(0.977579)
 H18A(0.627701) H18B(0.49966) H11(0.141721) H10(0.240829) H20A(0.851361)
 H20B(0.79916) H12(0.13429) H29(0.33592) H4(0.988609) H26(0.76987)
 H30(0.363341) H5(1.06958) H17A(0.59572) H17B(0.51344) H17C(0.6405)
 H24(1.09578) H25(0.934488) H22(0.93088) H23(1.09618) H19A(0.923381)
 H19B(0.87369) H19C(0.806419) H2A(0.18499) H2B(0.163362) H1C(0.079609)
 H1D(0.174089) H1E(0.195241) H1AA(0.146529) H1AB(0.057961) H1AC(0.1367)
 H2AA(0.18285) H2AB(0.233)
 Fixed Y: H31(0.344049) H28(0.25331) H13(0.25197) H3(0.37056) H6(0.354409)
 H18A(0.30346) H18B(0.29058) H11(0.209669) H10(0.292469) H20A(0.51591)
 H20B(0.580689) H12(0.18744) H29(0.19799) H4(0.33318) H26(0.37736)
 H30(0.243489) H5(0.32447) H17A(0.23107) H17B(0.274549) H17C(0.289669)
 H24(0.3542) H25(0.33594) H22(0.446149) H23(0.406809) H19A(0.582089)
 H19B(0.523561) H19C(0.58408) H2A(0.486779) H2B(0.54721) H1C(0.46523)
 H1D(0.49312) H1E(0.433069) H1AA(0.5162) H1AB(0.487589) H1AC(0.445869)
 H2AA(0.503381) H2AB(0.442529)
 Fixed Z: H31(-0.010971) H28(0.25915) H13(0.512589) H3(1.04588) H6(0.79795)
 H18A(0.5914) H18B(0.56901) H11(0.75995) H10(0.831181) H20A(0.693371)
 H20B(0.67692) H12(0.6048) H29(0.12243) H4(1.07111) H26(0.321221) H30(-0.01189)
 H5(0.94774) H17A(0.69694) H17B(0.7299) H17C(0.75424) H24(0.414539)
 H25(0.30547) H22(0.568641) H23(0.54937) H19A(0.815861) H19B(0.84942)
 H19C(0.837609) H2A(0.775419) H2B(0.825141) H1C(0.887609) H1D(0.96871)
 H1E(0.919129) H1AA(0.74511) H1AB(0.79169) H1AC(0.751161) H2AA(0.92495)
 H2AB(0.89958)
;
_shelx_res_checksum              95794
_olex2_submission_special_instructions 'No special instructions were received'