A subtle interplay of C‒H hydrogen bonds in complexation of anions of varied dimensionality by a nitro functionalized tripodal podand
Dey, Sandeep Kumar; Ojha, Bimlesh; Das, Gopal; CrystEngComm 13 (2011) 269–; doi:10.1039/c0ce00316f

data_7205281
_publ_section_title
;
 A subtle interplay of C--H hydrogen bonds in complexation of anions of
 varied dimensionality by a nitro functionalized tripodal podand
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              269
_journal_paper_doi               10.1039/c0ce00316f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C48 H50 F6 N8 O20 Si'
_chemical_formula_weight         1201.05
_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                116.352(3)
_cell_angle_beta                 94.269(5)
_cell_angle_gamma                106.342(3)
_cell_formula_units_Z            3
_cell_length_a                   15.4544(9)
_cell_length_b                   17.9320(9)
_cell_length_c                   18.6070(10)
_cell_measurement_reflns_used    5889
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.45
_cell_measurement_theta_min      3.12
_cell_volume                     4313.2(5)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and onega 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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45963
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1866
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         24200
_refine_ls_number_restraints     1779
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1594
_refine_ls_R_factor_gt           0.0935
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1238P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2127
_refine_ls_wR_factor_ref         0.2440
_reflns_number_gt                19542
_reflns_number_total             24200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00316F.TXT
_cod_data_source_block           nitro-SiF6
_cod_original_cell_volume        4313.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205281