A Robust Two-Dimensional Hydrogen-Bonded Network: The Sulfamide Moiety as a New Building Block for the Design of Molecular Solids
Bing Gong; Chong Zheng; Ewa Skrzypczak-Jankun; Yinfa Yan; Jianhua Zhang; Journal of the American Chemical Society 120 (1998) 11194–11195; doi:10.1021/ja981707c

data_4116864
_publ_section_title
;
 A Robust Two-Dimensional Hydrogen-Bonded Network: The Sulfamide Moiety as
 a New Building Block for the Design of Molecular Solids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11194
_journal_page_last               11195
_journal_paper_doi               10.1021/ja981707c
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C6 H14 N4 O4 S'
_chemical_formula_weight         238.27
_chemical_name_common            C6H14N4O4S
_chemical_name_systematic        N,N'-Bis(2-aminocarbonylethyl)sulfamide
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 99.6440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6530(5)
_cell_length_b                   5.5969(3)
_cell_length_c                   21.4247(12)
_cell_measurement_reflns_used    202
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      -23
_cell_volume                     1022.93(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1994)'
_computing_structure_solution    'SIR97 (Altomare et al., 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD  PLATFORM'
_diffrn_measurement_method       '\w scans'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            3156
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.458726
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       fragment
_exptl_crystal_F_000             504
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0203(28)
_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_all   1.149
_refine_ls_goodness_of_fit_obs   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_restrained_S_obs      1.155
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_obs          0.0415
_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^)+(0.0626P)^2^+1.0553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1193
_refine_ls_wR_factor_obs         0.1170
_reflns_number_observed          1151
_reflns_number_total             1207
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja981707c_3.cif
_cod_data_source_block           C6H14N4O4S
_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^)+(0.0626P)^2^+1.0553P] 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^)+(0.0626P)^2^+1.0553P] 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               4116864