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_7205280
_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_moiety         'C24 H25 N4 O9, C2 F3 O2'
_chemical_formula_sum            'C26 H25 F3 N4 O11'
_chemical_formula_weight         626.50
_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                99.533(5)
_cell_angle_beta                 94.301(6)
_cell_angle_gamma                99.636(7)
_cell_formula_units_Z            2
_cell_length_a                   6.8340(9)
_cell_length_b                   12.5542(11)
_cell_length_c                   16.8656(18)
_cell_measurement_reflns_used    1183
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.66
_cell_measurement_theta_min      3.43
_cell_volume                     1399.0(3)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.101
_diffrn_reflns_av_sigmaI/netI    0.1632
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10145
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9684
_exptl_absorpt_correction_T_min  0.9501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1700
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                6711
_reflns_number_total             7010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00316F.TXT
_cod_data_source_block           nitro-CF3COOH
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C26 H25 F3 N4 O11 '
_cod_database_code               7205280