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_4319965
_publ_section_title
;
 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 H48 N7 O5 P3'
_chemical_formula_weight         607.60
_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                83.730(10)
_cell_angle_beta                 75.540(10)
_cell_angle_gamma                82.720(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2510(10)
_cell_length_b                   9.6780(10)
_cell_length_c                   17.994(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1542.4(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 0.898
_diffrn_measured_fraction_theta_max 0.898
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6277
_diffrn_reflns_theta_full        80.91
_diffrn_reflns_theta_max         80.91
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    2.147
_exptl_absorpt_correction_T_max  0.5651
_exptl_absorpt_correction_T_min  0.5651
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0062(13)
_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   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6086
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.2186
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1850P)^2^+0.1626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2306
_refine_ls_wR_factor_ref         0.3349
_reflns_number_gt                1975
_reflns_number_total             6086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000430q_2.cif
_cod_data_source_block           ligand
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1850P)^2^+0.1626P] 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^)+(0.1850P)^2^+0.1626P] 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               4319965