Anion directed conformational diversities of an arene based hexa-amide receptor and recognition of the [F4(H2O)6]4−cluster
Chakraborty, Sourav; Dutta, Ranjan; Wong, Bryan M.; Ghosh, Pradyut; RSC Adv. 4 (2014) 62689–; doi:10.1039/C4RA10795K

data_7218851
_publ_section_title
;
 Anion directed conformational diversities of an arene based hexa-amide
 receptor and recognition of the [F4(H2O)6]4&#x2212;cluster
;
_journal_issue                   107
_journal_name_full               'RSC Adv.'
_journal_page_first              62689
_journal_paper_doi               10.1039/C4RA10795K
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C76 H71 F19 N8 O10'
_chemical_formula_weight         1617.41
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.030(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.729(3)
_cell_length_b                   31.942(3)
_cell_length_c                   26.316(3)
_cell_measurement_reflns_used    3349
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      16.75
_cell_measurement_theta_min      2.19
_cell_volume                     15453(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'MERCURY 3.2'
_computing_publication_material  'ORTEP 3v.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0000
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6182
_diffrn_reflns_theta_full        19.03
_diffrn_reflns_theta_max         19.03
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.9878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6672
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
The unit cell contains water molecule which have been treated  as a diffuse contribution 
to the overall scattering without specific atom positions by SQUEEZE/PLATON. 
;
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00058(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         6182
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2731
_refine_ls_wR_factor_ref         0.3043
_reflns_number_gt                4255
_reflns_number_total             6182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra10795k2.cif
_cod_data_source_block           CCDC944135
_cod_original_cell_volume        15452(4)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7218851