Selective recognition of tetrahedral dianions by a hexaaza cryptand receptor
Mateus, Pedro; Delgado, Rita; Brandão, Paula; Carvalho, Sílvia; Félix, Vítor; Organic & Biomolecular Chemistry 7 (2009) 4661–4673; doi:10.1039/b912940e

data_7150759
_publ_section_title
;
 Selective recognition of tetrahedral dianions by a hexaaza cryptand
 receptor
;
_journal_issue                   22
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              4661
_journal_page_last               4673
_journal_paper_doi               10.1039/b912940e
_journal_volume                  7
_journal_year                    2009
_chemical_formula_sum            'C54 H109 N6 O27.5 S3'
_chemical_formula_weight         1378.65
_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                99.510(2)
_cell_angle_beta                 99.578(2)
_cell_angle_gamma                98.598(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5490(5)
_cell_length_b                   15.0384(6)
_cell_length_c                   19.0959(7)
_cell_measurement_temperature    150(2)
_cell_volume                     3446.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PYMOL (DeLano Scientific LLC 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega phi 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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55623
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         2.37
_diffrn_standards_interval_count 0.5
_diffrn_standards_interval_time  120
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9627
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            clourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1486
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         16070
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1362P)^2^+4.6118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2510
_reflns_number_gt                10951
_reflns_number_total             16070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912940e.txt
_cod_data_source_block           referee
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1362P)^2^+4.6118P] 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^)+(0.1362P)^2^+4.6118P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C54 H109 N6 O27.50 S3'
_cod_database_code               7150759