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_4116287
_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            'C20 H24 Br2 N8 O6 S2'
_chemical_formula_weight         696.41
_chemical_name_common
'guanidinium azobenzene-4,4'-disulfonate . 1,4-dibromobenzene'
_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                94.232(1)
_cell_angle_beta                 99.868(1)
_cell_angle_gamma                90.512(1)
_cell_formula_units_Z            1
_cell_length_a                   6.1845(1)
_cell_length_b                   7.2317(2)
_cell_length_c                   15.5039(2)
_cell_measurement_temperature    173(2)
_cell_volume                     681.12(2)
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4984
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    3.180
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Salmon
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       Plate
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.091
_refine_ls_goodness_of_fit_obs   1.171
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_restrained_S_obs      1.171
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_obs          0.0643
_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^)+(0.0738P)^2^+2.1234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1684
_refine_ls_wR_factor_obs         0.1593
_reflns_number_observed          1870
_reflns_number_total             2366
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja983122o_3.cif
_cod_data_source_block           98100
_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^)+(0.0738P)^2^+2.1234P] 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^)+(0.0738P)^2^+2.1234P] 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               4116287