Ion Pair Cooperative Binding of Potassium Salts by New Rhenium(I) Bipyridine Crown Ether Receptors
Lindsay H. Uppadine; James E. Redman; Simon W. Dent; Michael G. B. Drew; Paul D. Beer; Inorganic Chemistry 40 (2001) 2860–2869; doi:10.1021/ic001450v

data_4319785
_publ_section_title
;
 Ion Pair Cooperative Binding of Potassium Salts by New Rhenium(I)
 Bipyridine Crown Ether Receptors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2860
_journal_page_last               2869
_journal_paper_doi               10.1021/ic001450v
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C37 H41 Cl2 K N4 O12 Re'
_chemical_formula_weight         1029.94
_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                64.720(10)
_cell_angle_beta                 89.790(10)
_cell_angle_gamma                67.530(10)
_cell_formula_units_Z            2
_cell_length_a                   11.417(14)
_cell_length_b                   14.664(17)
_cell_length_c                   16.252(17)
_cell_measurement_temperature    293(2)
_cell_volume                     2232(4)
_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    0.3354
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7585
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    2.996
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   'DIFABS (Walker and Stuart, 1983)'
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1030
_refine_diff_density_max         1.692
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7585
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.2732
_refine_ls_R_factor_gt           0.0918
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1062P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.2550
_reflns_number_gt                2187
_reflns_number_total             7585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001450v.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1062P)^2^+0.0000P] 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^)+(0.1062P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4319785