Monomeric bowl-like pyrogallol[4]arene Ti12 coordination complex
Su, Kongzhao; Wu, Mingyan; Tan, Yan-Xi; Wang, Wenjing; Yuan, Daqiang; Hong, Maochun; Chem. Commun.  (2017) –; doi:10.1039/C7CC05362B

data_7120510
_publ_section_title
;
 Monomeric bowl-like pyrogallol[4]arene Ti12 coordination complex
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC05362B
_journal_year                    2017
_chemical_formula_sum            'C124 H232 O44 Ti12'
_chemical_formula_weight         3001.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-06-07 deposited with the CCDC.
2017-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.554(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.0409(4)
_cell_length_b                   26.3363(3)
_cell_length_c                   25.2441(4)
_cell_measurement_reflns_used    12486
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.5650
_cell_measurement_theta_min      3.4870
_cell_volume                     15870.5(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60890
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.324
_diffrn_reflns_theta_min         3.356
_exptl_absorpt_coefficient_mu    5.431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92436
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             6368
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.966
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1639
_refine_ls_number_reflns         30585
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0725
_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^)+(0.1257P)^2^+28.1562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21415
_reflns_number_total             30585
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc05362b2.cif
_cod_data_source_block           1
_cod_database_code               7120510
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.477
_shelx_estimated_absorpt_t_max   0.562
_shelx_res_checksum              33508