Cocrystal of {Ti4} and {Ti6} Clusters with Enhanced Photochemical Properties
Wang, Jian-Fang; Fang, Wei-Hui; Li, Dong-Sheng; Zhang, Lei; Zhang, Jian; Inorganic Chemistry  (2017) –; doi:10.1021/acs.inorgchem.6b02913

data_4345192
_publ_section_title
;
 Cocrystal of {Ti4} and {Ti6} Clusters with Enhanced Photochemical
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b02913
_journal_year                    2017
_chemical_formula_sum            'C132 H228 Br4 Cl2 Cu2 N2 O56 P6 Ti14'
_chemical_formula_weight         4113.19
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.654(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   30.412(10)
_cell_length_b                   13.125(5)
_cell_length_c                   24.283(9)
_cell_measurement_reflns_used    23567
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4121
_cell_measurement_theta_min      2.3055
_cell_volume                     9526(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            72844
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.383
_diffrn_reflns_theta_min         2.307
_exptl_absorpt_coefficient_mu    1.758
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5056
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.8000
_exptl_crystal_size_mid          0.7000
_exptl_crystal_size_min          0.5000
_refine_diff_density_max         1.082
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         21491
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1625P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2374
_refine_ls_wR_factor_ref         0.2871
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13159
_reflns_number_total             21491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02913_si_002.cif
_cod_data_source_block           PTC-57
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        9525(6)
_cod_database_code               4345192
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.5056
_shelx_estimated_absorpt_t_max   1.0000
_shelx_res_checksum              59560
_shelx_hkl_checksum              5792