A cryptand-like Ti-coordination compound with visible-light photocatalytic activity in CO<sub>2</sub> storage.
Liu, Yanshu; Zhang, Guanyun; Wang, Dexin; Chen, Guanjie; Gao, Fangfang; Tung, Chen-Ho; Wang, Yifeng; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1989–1998; doi:10.1039/d3dt04051h

data_7714897
_publ_section_title
;
 A cryptand-like Ti-coordination compound with visible-light
 photocatalytic activity in CO<sub>2</sub> storage.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1989
_journal_page_last               1998
_journal_paper_doi               10.1039/d3dt04051h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C166 H72 Br44 Cs3 O70 Ti12, [+ solvents]'
_chemical_formula_sum            'C187 H108 Br44 Cs3 N3 O79 Ti12'
_chemical_formula_weight         8150.33
_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
_audit_creation_date             2023-10-31
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-04 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                110.197(2)
_cell_angle_beta                 99.184(2)
_cell_angle_gamma                105.512(2)
_cell_formula_units_Z            1
_cell_length_a                   18.8363(3)
_cell_length_b                   20.2419(4)
_cell_length_c                   20.4888(3)
_cell_measurement_reflns_used    73959
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      76.780
_cell_measurement_theta_min      2.653
_cell_volume                     6784.9(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  CCDC
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73959
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.780
_diffrn_reflns_theta_min         2.653
_exptl_absorpt_coefficient_mu    14.170
_exptl_absorpt_correction_T_max  76.780
_exptl_absorpt_correction_T_min  2.653
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear reddish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_description       clear
_exptl_crystal_F_000             3852
_refine_diff_density_max         1.719
_refine_diff_density_min         -2.762
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1375
_refine_ls_number_reflns         26829
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0837
_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^)+(0.1147P)^2^+50.2090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2372
_refine_ls_wR_factor_ref         0.2511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20666
_reflns_number_total             26829
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04051h2.cif
_cod_data_source_block           lys-20230222-11_auto
_cod_depositor_comments          'Adding full bibliography for 7714897.cif.'
_cod_original_cell_volume        6784.9(2)
_cod_database_code               7714897
_shelx_shelxl_version_number     2014/7
_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. Uiso/Uaniso restraints and constraints
C03Z \\sim C03Q \\sim C03V \\sim C040 \\sim C049 \\sim C044: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(Br2)=1-FVAR(1)
 Sof(Br0R)=FVAR(1)
 Sof(Br)=1-FVAR(2)
 Sof(Br3)=FVAR(2)
 Fixed Sof: Br0D(0.5) Br0M(0.5) Cs1(0.5) Br1(0.5) Br5(0.5)
4.a Ternary CH refined with riding coordinates:
 C03X(H03X), C03Y(H03Y)
4.b Aromatic/amide H refined with riding coordinates:
 C026(H026), C027(H027), C02I(H02I), C02J(H02J), C02L(H02L), C02U(H02U),
 C02Z(H02Z), C030(H030), C032(H032), C034(H034), C037(H037), C03A(H03A),
 C03F(H03F), C03H(H03H), C03J(H03J), C03K(H03K), C03O(H03O), C03P(H03P),
 C03T(H03T), C03V(H03V), C03W(H03W), C049(H049)
4.c Idealised Me refined as rotating group:
 C043(H04A,H04B,H04C), C046(H04D,H04E,H04F), C047(H04G,H04H,H04I), C1(H1A,H1B,
 H1C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              63224
_shelx_hkl_checksum              64873
_shelx_fab_checksum              24991
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'