Sterically Controlled Architectural Reversion in Hydrogen-Bonded Crystalline Clathrates
Cara C. Evans; Lisa Sukarto; Michael D. Ward; Journal of the American Chemical Society 121 (1999) 320–325; doi:10.1021/ja983122o

data_4116286
_publ_section_title
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 Sterically Controlled Architectural Reversion in Hydrogen-Bonded
 Crystalline Clathrates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              320
_journal_page_last               325
_journal_paper_doi               10.1021/ja983122o
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source        'C. Evans / Prof. M. Ward'
_chemical_formula_sum            'C14 H20 N8 O6 S2'
_chemical_formula_weight         460.50
_chemical_name_common
'guanidinium azobenzene-4,4'-disulfonate . nitrobenzene'
_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
_cell_angle_alpha                89.185(2)
_cell_angle_beta                 89.696(2)
_cell_angle_gamma                62.094(1)
_cell_formula_units_Z            1
_cell_length_a                   7.1781(3)
_cell_length_b                   7.3188(4)
_cell_length_c                   16.7531(7)
_cell_measurement_temperature    173(2)
_cell_volume                     777.70(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2660
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   'SADABS (Shedrick, 1996)'
_exptl_crystal_colour            0.34
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_description       Plate
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.122
_refine_ls_goodness_of_fit_obs   1.259
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2659
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.152
_refine_ls_restrained_S_obs      1.264
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_obs          0.0673
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1212P)^2^+0.1350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2125
_refine_ls_wR_factor_obs         0.2000
_reflns_number_observed          1973
_reflns_number_total             2660
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja983122o_2.cif
_cod_data_source_block           98099a
_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^)+(0.1212P)^2^+0.1350P] 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^)+(0.1212P)^2^+0.1350P] 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               4116286