Self-assembled monolayers of polyoxovanadates with phthalocyaninato lanthanide moieties on gold surfaces
Pütt, Ricarda; Qiu, Xinkai; Kozłowski, Piotr; Gildenast, Hans; Linnenberg, Oliver; Zahn, Stefan; Chiechi, Ryan; Monakhov, Kirill; Chemical Communications  (2019) –; doi:10.1039/C9CC06852J

data_7124307
_publ_section_title
;
 Self-assembled monolayers of polyoxovanadates with phthalocyaninato
 lanthanide moieties on gold surfaces
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC06852J
_journal_year                    2019
_chemical_formula_moiety
'V12 O32 Yb2 C64 H32 N16 Cl, 3(C16 H36 N), 4(C2 H3 N)'
_chemical_formula_sum            'C120 H152 Cl N23 O32 V12 Yb2'
_chemical_formula_weight         3421.52
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-02 deposited with the CCDC.    2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.840(3)
_cell_length_b                   14.840(3)
_cell_length_c                   35.452(8)
_cell_measurement_reflns_used    2308
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.29
_cell_measurement_theta_min      2.26
_cell_volume                     7807(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            29081
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        20.933
_diffrn_reflns_theta_max         20.933
_diffrn_reflns_theta_min         1.488
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3343
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.140
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     616
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1617P)^2^+1.2704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2085
_refine_ls_wR_factor_ref         0.2347
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3019
_reflns_number_total             4149
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc06852j2.cif
_cod_data_source_block           2
_cod_original_cell_volume        7808(4)
_cod_database_code               7124307
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.592
_shelx_estimated_absorpt_t_max   0.926
_shelx_res_checksum              4864
_shelx_fab_checksum              5073