A lanthanide-titanium (LnTi11) oxo-cluster, a potential molecule based fluorescent labelling agent and photocatalyst.
Zhang, Guang-Lin; Wang, Sheng; Hou, Jin-Le; Mo, Chong-Jiao; Que, Chen-Jie; Zhu, Qin-Yu; Dai, Jie; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17681–17686; doi:10.1039/c6dt03034c

data_7040963
_publ_section_title
;
 A lanthanide-titanium (LnTi11) oxo-cluster, a potential molecule based
 fluorescent labelling agent and photocatalyst.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17681
_journal_page_last               17686
_journal_paper_doi               10.1039/c6dt03034c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C51 H121 N2 O37 Sm Ti11'
_chemical_formula_weight         2031.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-29 deposited with the CCDC.
2016-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.678(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.428(3)
_cell_length_b                   15.000(3)
_cell_length_c                   20.388(5)
_cell_measurement_reflns_used    18335
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4717.9(18)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33794
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.020
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       Block
_exptl_crystal_F_000             2082
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.365
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.22(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         14769
_refine_ls_number_restraints     302
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0806
_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^)+(0.0100P)^2^+25.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1631
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                12221
_reflns_number_total             14769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03034c2.cif
_cod_data_source_block           l
_cod_depositor_comments
'Adding full bibliography for 7040963--7040965.cif.'
_cod_original_cell_volume        4717.7(17)
_cod_database_code               7040963
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.305
_shelx_estimated_absorpt_t_max   0.746
_shelx_res_checksum              16033