Self-assembled metalla-bowls for selective sensing of multi-carboxylate anions.
Mishra, Anurag; Vajpayee, Vaishali; Kim, Hyunuk; Lee, Min Hyung; Jung, Hyunji; Wang, Ming; Stang, Peter J.; Chi, Ki-Whan; Dalton transactions (Cambridge, England : 2003) 41 (2012) 1195–1201; doi:10.1039/c1dt11612f

data_7017888
_publ_section_title
;
 Self-assembled metalla-bowls for selective sensing of multi-carboxylate
 anions.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1195
_journal_page_last               1201
_journal_paper_doi               10.1039/c1dt11612f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C165 H89.5 F12 N12.5 O24 Ru4 S4'
_chemical_formula_weight         3391.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.93(3)
_cell_angle_beta                 70.96(3)
_cell_angle_gamma                74.07(3)
_cell_formula_units_Z            2
_cell_length_a                   16.255(3)
_cell_length_b                   17.304(4)
_cell_length_c                   21.415(4)
_cell_measurement_temperature    100(2)
_cell_volume                     5440(2)
_computing_cell_refinement       HKL2000
_computing_data_collection       'ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Materials Studio 5.0'
_computing_publication_material  'Materials Studio 5.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.641
_diffrn_measured_fraction_theta_max 0.641
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet 6B MX beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13204
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.849
_exptl_absorpt_correction_T_max  0.9297
_exptl_absorpt_correction_T_min  0.7087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3414
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.350
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.024(2)
_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   1.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         7360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.865
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.1365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3840
_refine_ls_wR_factor_ref         0.3979
_reflns_number_gt                5917
_reflns_number_total             7360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11612f.txt
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5440.5(19)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C165 H89.50 F12 N12.50 O24 Ru4 S4'
_cod_database_code               7017888