Wurster's crowns: a comparative study of ortho- and para-phenylenediamine-containing macrocyclic receptors.
Sibert, John W.; Forshee, Philip B.; Hundt, Greg R.; Sargent, Andrew L.; Bott, Simon G.; Lynch, Vincent; Inorganic chemistry 46 (2007) 10913–10925; doi:10.1021/ic701560n

data_4339296
_publ_section_title
;
 Wurster's crowns: a comparative study of ortho- and
 para-phenylenediamine-containing macrocyclic receptors.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10913
_journal_page_last               10925
_journal_paper_doi               10.1021/ic701560n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C18 H30 B F4 N2 Na O4'
_chemical_formula_weight         448.24
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.161(2)
_cell_length_b                   12.543(3)
_cell_length_c                   21.773(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2215.3(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0849
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9768
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.131
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             944
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.001
_refine_ls_goodness_of_fit_obs   1.229
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_restrained_S_obs      1.229
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_obs          0.0520
_refine_ls_shift/esd_max         -0.019
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1517
_refine_ls_wR_factor_obs         0.1338
_reflns_number_observed          1771
_reflns_number_total             3185
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic701560n-file001.cif
_cod_data_source_block           17&#x00A5;NaBF4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0702P)^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^)+(0.0702P)^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_original_cell_volume        2215.3(8)
_cod_database_code               4339296