Oxo-centered carboxylate-bridged trinuclear complexes deposited on Au(111) by a mass-selective electrospray
Corradini, Valdis; Cervetti, Christian; Ghirri, Alberto; Biagi, Roberto; del Pennino, Umberto; Timco, Grigore A.; Winpenny, Richard E. P.; Affronte, Marco; New Journal of Chemistry 35 (2011) 1683–; doi:10.1039/c1nj20080a

data_7052674
_publ_section_title
;
 Oxo-centered carboxylate-bridged trinuclear complexes deposited on
 Au(111) by a mass-selective electrospray
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1683
_journal_paper_doi               10.1039/c1nj20080a
_journal_volume                  35
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C46 H45 Cr3 N1 O18 S1'
_chemical_formula_sum            'C46 H45 Cr3 N O18 S'
_chemical_formula_weight         1087.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-03-09T01:28:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.4060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2760(14)
_cell_length_b                   21.607(3)
_cell_length_c                   21.504(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.6710
_cell_volume                     5230.0(12)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.671
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39991
_diffrn_reflns_theta_full        20
_diffrn_reflns_theta_max         20
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.9542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, TWINABS: Bruker (2001). Program name. Bruker AXS Inc., Madison,
Wisconsin, USA. or Sheldrick, G. M. (1996). Program name. University of
G ttingen, Germany.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2222
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.74
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.0060(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         27801
_refine_ls_number_restraints     466
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.1287
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+99.3768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2788
_refine_ls_wR_factor_ref         0.2899
_reflns_number_gt                20796
_reflns_number_total             27801
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1nj20080a.txt
_cod_data_source_block           robin
_cod_original_formula_sum        'C46 H45 Cr3 N1 O18 S1'
_cod_database_code               7052674