Encapsulation of molecular Na2SiF6 by two metallacrown complexes
Lehaire, Marie-Line; Scopelliti, Rosario; Severin, Kay; Chemical Communications  (2002) 2766–; doi:10.1039/b208996c

data_7114439
_publ_section_title
;
 Encapsulation of molecular Na2SiF6 by two metallacrown complexes
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2766
_journal_paper_doi               10.1039/b208996c
_journal_year                    2002
_chemical_formula_moiety
'C45 H51 B F4 N3 Na O6 Ru3, 2(C6 H6), 0.5(C5 H12)'
_chemical_formula_sum            'C59.5 H69 B F4 N3 Na O6 Ru3'
_chemical_formula_weight         1335.19
_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                104.577(5)
_cell_angle_beta                 90.350(4)
_cell_angle_gamma                93.685(4)
_cell_formula_units_Z            2
_cell_length_a                   10.6792(5)
_cell_length_b                   14.5923(8)
_cell_length_c                   19.1853(11)
_cell_measurement_reflns_used    7765
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      27.70905
_cell_measurement_theta_min      2.06635
_cell_volume                     2886.7(3)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'CCD detector Kuma4CCD/Sapphire'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17183
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.9185
_exptl_absorpt_correction_T_min  0.7825
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1358
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.056
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         8932
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0812P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                7460
_reflns_number_total             8932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208996c.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C59.50 H69 B F4 N3 Na O6 Ru3'
_cod_database_code               7114439