Titanium Compounds Containing Naturally Occurring Dye Molecules
Fang, Wei-hui; Muller, Rosa; Jethwa, Rajesh Bharat; Riesgo-González, Victor; Li, Ning; Pike, Sebastian D.; Bond, Andrew David; Luo, He-Kuan; Zhang, Chen; Wright, Dominic S.; Dalton Transactions  (2021) –; doi:10.1039/D1DT03377H

data_7708770
_publ_section_title
;
 Titanium Compounds Containing Naturally Occurring Dye Molecules
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03377H
_journal_year                    2021
_chemical_formula_moiety         'C80 H80 O24 Ti4, C3 H8 O'
_chemical_formula_sum            'C83 H88 O25 Ti4'
_chemical_formula_weight         1677.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-07-03 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.233(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.907(3)
_cell_length_b                   17.5383(9)
_cell_length_c                   31.7979(17)
_cell_measurement_reflns_used    9011
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      65.81
_cell_measurement_theta_min      2.88
_cell_volume                     17099(2)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            82552
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        54.238
_diffrn_reflns_theta_max         54.238
_diffrn_reflns_theta_min         2.801
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    3.683
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       block
_exptl_crystal_F_000             6992
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         10429
_refine_ls_number_restraints     534
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0999
_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^)+(0.1996P)^2^+50.8209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2857
_refine_ls_wR_factor_ref         0.3407
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6519
_reflns_number_total             10429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03377h2.cif
_cod_data_source_block           1_squeeze
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7708770
_cambridge_user_name             'Weihui Fang'
_cambridge_user_crsid            wf250
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_data_id               SP_B1_0081
_shelx_estimated_absorpt_t_min   0.526
_shelx_estimated_absorpt_t_max   0.757
_shelx_res_checksum              94056
_shelx_hkl_checksum              33045
_shelx_fab_checksum              48531