Hydrogen-Bonding Schemes of Galactonic Acid Hydrazide and its Hemihydrate
André, C.; Luger, P.; Fuhrhop, J.-H.; Hahn, F.; Acta Crystallographica Section B 53 (1997) 490–497; doi:10.1107/S0108768196012906

data_2101860
_publ_section_title
;
 Hydrogen-Bonding Schemes of Galactonic Acid Hydrazide and its
 Hemihydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              490
_journal_page_last               497
_journal_paper_doi               10.1107/S0108768196012906
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C6 H14 N2 O6'
_chemical_formula_weight         210.19
_chemical_name_systematic
;
 D-galactonic acid hydrazide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7444(3)
_cell_length_b                   17.3140(8)
_cell_length_c                   4.6903(4)
_cell_measurement_reflns_used    89
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      25
_cell_volume                     446.65(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE 4-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  Ni-filtered
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0067
_diffrn_reflns_av_sigmaI/netI    0.0085
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            865
_diffrn_reflns_theta_max         63.98
_diffrn_reflns_theta_min         5.11
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       needle
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.141
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.0(3)
_refine_ls_extinction_coef       0.021(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.118
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_hydrogen_treatment
;
 Hydrogen atoms were refined unrestrained. Only the isotropic displacement
parameter
 of H3 was linked up with the U~eq~ of C3 [U~eq~(H3) = 1.1U~eq~(C3)]
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         769
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.157
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_obs          0.0214
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.0848P], where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0596
_refine_ls_wR_factor_obs         0.0558
_reflns_number_observed          762
_reflns_number_total             770
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka0031.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.0848P], 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^)+(0.0370P)^2^+0.0848P], where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2101860
_cod_database_fobs_code          2101860