Assembly of titanium-oxo cations with copper-halide anions to form supersalt-type cluster-based materials.
Fang, Wei-Hui; Zhang, Lei; Zhang, Jian; Chemical communications (Cambridge, England) 53 (2017) 3949–; doi:10.1039/c7cc01443k

data_7119820
_publ_section_title
;
 Assembly of titanium-oxo cations with copper-halide anions to form
 supersalt-type cluster-based materials.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3949
_journal_paper_doi               10.1039/c7cc01443k
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C54 H126 Br6 Cu4 O32 Ti12'
_chemical_formula_weight         2595.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-30 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.935(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.5530(4)
_cell_length_b                   21.6943(3)
_cell_length_c                   21.4667(3)
_cell_measurement_reflns_used    15196
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1710
_cell_measurement_theta_min      4.0410
_cell_volume                     10036.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38638
_diffrn_reflns_theta_full        68.50
_diffrn_reflns_theta_max         68.50
_diffrn_reflns_theta_min         3.53
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    11.883
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13341
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.307
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         17436
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.1197
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3191
_refine_ls_wR_factor_ref         0.3517
_reflns_number_gt                11054
_reflns_number_total             17436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc01443k2.cif
_cod_data_source_block           Ti12-Cu4Br6
_cod_depositor_comments
'Adding full bibliography for 7119818--7119821.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7119820