Anion receptor coordination tripods capped by [9]ane-S3
Todd, Adam M.; Swinburne, Adam N.; Goeta, Andrés E.; Steed, Jonathan W.; New Journal of Chemistry 37 (2013) 89–; doi:10.1039/c2nj40401j

data_7052974
_publ_section_title
;
 Anion receptor coordination tripods capped by [9]ane-S3
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              89
_journal_paper_doi               10.1039/c2nj40401j
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C21 H30 F12 N6 P2 Ru S3'
_chemical_formula_weight         853.70
_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                109.9560(10)
_cell_angle_beta                 94.499(2)
_cell_angle_gamma                110.922(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7238(11)
_cell_length_b                   11.7563(11)
_cell_length_c                   13.1508(12)
_cell_measurement_temperature    120(2)
_cell_volume                     1549.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27777
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.9820
_exptl_absorpt_correction_T_min  0.8389
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         8829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+1.6974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                7873
_reflns_number_total             8829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40401j.txt
_cod_data_source_block           SRV107.CIF
_cod_original_cell_volume        1549.4(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052974