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_7124306
_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
'2 (C32 H16 N8 O32 V12 Yb Cl), 8(C16 H36 N), 3(C2 H3 N), 8(C4 H10 O)'
_chemical_formula_sum            'C230 H409 Cl2 N27 O72 V24 Yb2'
_chemical_formula_weight         6343.04
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            4
_cell_length_a                   30.109(6)
_cell_length_b                   29.594(6)
_cell_length_c                   33.020(7)
_cell_measurement_reflns_used    7731
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.36
_cell_measurement_theta_min      1.60
_cell_volume                     29422(10)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)'
_computing_data_reduction
'X-Area Integrate 1.71.0.0 (STOE, 2016), X-Area LANA 1.71.4.0 (STOE, 2017)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1834
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            255116
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        22.212
_diffrn_reflns_theta_max         22.212
_diffrn_reflns_theta_min         1.653
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             11771
_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.185
_refine_diff_density_max         2.166
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.744
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1393
_refine_ls_number_reflns         18518
_refine_ls_number_restraints     860
_refine_ls_restrained_S_all      0.732
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1973P)^2^+183.9753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.2284
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11976
_reflns_number_total             18518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc06852j2.cif
_cod_data_source_block           1
_cod_database_code               7124306
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.594
_shelx_estimated_absorpt_t_max   0.777
_shelx_res_checksum              99666
_shelx_fab_checksum              37628