Effects of Cocrystalline Subunits on the Supramolecular Chemistry of Me10Q[5]: From Simple Inorganic Anions to Cluster Anions
Lin, Jingxiang; Lü, Jian; Cao, Minna; Cao, Rong; Crystal Growth & Design 11 (2011) 778–; doi:10.1021/cg101355d

data_4500296
_publ_section_title
;
 Effects of Cocrystalline Subunits on the Supramolecular Chemistry of
 Me10Q[5]: From Simple Inorganic Anions to Cluster Anions
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              778
_journal_paper_doi               10.1021/cg101355d
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C42 H50 K2 N22 O13 S2'
_chemical_formula_weight         1213.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.222(4)
_cell_length_b                   18.009(4)
_cell_length_c                   12.897(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5122.0(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1012
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            50841
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2793
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         11737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1747
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1287P)^2^+3.0607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2217
_refine_ls_wR_factor_ref         0.2663
_reflns_number_gt                5939
_reflns_number_total             11737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101355d_si_004.cif
_cod_data_source_block           c
_cod_original_cell_volume        5121.9(18)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4500296