Structure-Property Relationships of a Tetrapyrrolidinyl PNP-Lariat Ether and Its Complexes with Potassium, Sodium, and Silver Cations
Krystyna Brandt; Piotr Seliger; Andrzej Grzejdziak; Tadeusz J. Bartczak; Rafat Kruszynski; Dariusz Lach; Jerzy Silberring; Inorganic Chemistry 40 (2001) 3704–3710; doi:10.1021/ic000430q

data_4319964
_publ_section_title
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 Structure-Property Relationships of a Tetrapyrrolidinyl PNP-Lariat Ether
 and Its Complexes with Potassium, Sodium, and Silver Cations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3704
_journal_page_last               3710
_journal_paper_doi               10.1021/ic000430q
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C24 H49 I K N7 O6 P3'
_chemical_formula_weight         790.61
_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                91.320(10)
_cell_angle_beta                 105.520(10)
_cell_angle_gamma                92.470(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5160(10)
_cell_length_b                   13.7840(10)
_cell_length_c                   14.0220(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1769.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            8223
_diffrn_reflns_theta_full        81.40
_diffrn_reflns_theta_max         81.40
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    9.830
_exptl_absorpt_correction_T_max  0.4111
_exptl_absorpt_correction_T_min  0.2013
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.436
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.0123(9)
_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   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         7347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1492P)^2^+0.9245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.2327
_reflns_number_gt                4654
_reflns_number_total             7347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000430q_1.cif
_cod_data_source_block           l-ki
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1492P)^2^+0.9245P] 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^)+(0.1492P)^2^+0.9245P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4319964