1,3-Diamino-5-ammonio-1,3,5-trideoxy-<i>cis</i>-inositol iodide
Guido J. Reiß; Kaspar Hegetschweiler; Jürgen Sander; Acta Crystallographica Section C 55 (1999) 123–126; doi:10.1107/S0108270198009974

data_2008088
_publ_section_title
;
 1,3-Diamino-5-ammonio-1,3,5-trideoxy-<i>cis</i>-inositol iodide
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              123
_journal_page_last               126
_journal_paper_doi               10.1107/S0108270198009974
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C6 H16 I N3 O3'
_chemical_formula_weight         305.12
_chemical_name_systematic
;
1,3,-Diamino-5-ammonio-1,3,5-trideoxy-cis-inositol iodide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.338(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2987(8)
_cell_length_b                   10.1307(6)
_cell_length_c                   11.1151(8)
_cell_measurement_reflns_used
;
5000 quasi-centered reflections automatically selected from the dataset
;
_cell_measurement_temperature    293(2)
_cell_volume                     1048.11(14)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1997)'
_computing_data_reduction        'IPDS Software'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Stoe IPDS'
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6611
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         5.38
_diffrn_standards_decay_%        0
_diffrn_standards_number         'a maximum of 50 per image'
_exptl_absorpt_coefficient_mu    3.040
_exptl_absorpt_correction_T_max  0.398
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_type   'numerical (X-RED; Stoe & Cie, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.875
_refine_ls_extinction_coef       0.0041(6)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1818
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.027
_refine_ls_R_factor_gt           0.025
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.017P)^2^+2.630P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.058
_reflns_number_gt                1718
_reflns_number_total             1818
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1311.cif
_cod_data_source_block           jz1311
_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^)+(0.017P)^2^+2.630P] 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^)+(0.017P)^2^+2.630P] 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        1048.11(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C6 H16 N3 O3 I'
_cod_database_code               2008088
_cod_database_fobs_code          2008088