The binding of difunctional neutral guest molecules by novel bis(tripyrrolyl) cryptands
Fox, O. Danny; Rolls, Toby D.; Beer, Paul D.; Drew, Michael G. B.; Chemical Communications  (2001) 1632–; doi:10.1039/b104077b

data_7115063
_publ_section_title
;
 The binding of difunctional neutral guest molecules by novel
 bis(tripyrrolyl) cryptands
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1632
_journal_paper_doi               10.1039/b104077b
_journal_year                    2001
_chemical_formula_sum            'C50.5 H70.5 Cl N16 O0.5'
_chemical_formula_weight         945.18
_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                100.846(10)
_cell_angle_beta                 99.170(10)
_cell_angle_gamma                91.799(10)
_cell_formula_units_Z            2
_cell_length_a                   10.955(12)
_cell_length_b                   14.307(17)
_cell_length_c                   17.45(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2646(5)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8259
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.123
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1013
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         8259
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1938
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1272P)^2^+1.2713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2223
_refine_ls_wR_factor_ref         0.2686
_reflns_number_gt                4360
_reflns_number_total             8259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104077b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1272P)^2^+1.2713P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1272P)^2^+1.2713P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2646(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C50.50 H70.50 Cl N16 O0.50'
_cod_database_code               7115063