3-[(2-Aminoethyl)iminomethyl]-4-hydroxybenzoic Acid 0.28-Hydrate
Whitener, Mark A.; de Freitas, Cyrene Bolt; Zavaleta, Andres; Acta Crystallographica Section C 54 (1998) 1119–1121; doi:10.1107/S010827019800273X

data_2007571
_publ_section_title
;
 3-[(2-Aminoethyl)iminomethyl]-4-hydroxybenzoic Acid 0.28-Hydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1119
_journal_page_last               1121
_journal_paper_doi               10.1107/S010827019800273X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C10 H12 N2 O3, 0.28H2 O'
_chemical_formula_moiety         'C10 H12 N2 O3, 0.28H2 O'
_chemical_formula_sum            'C10 H12.56 N2 O3.28'
_chemical_formula_weight         213.23
_chemical_name_systematic
;
3-[[(2-Aminoethyl)imino]methyl]-4-hydroxybenzoic acid 0.28 hydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           'editing  a SHELXTL generated file'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6750(10)
_cell_length_b                   14.738(2)
_cell_length_c                   6.2610(10)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      12.14
_cell_measurement_theta_min      4.78
_cell_volume                     1077.3(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP in SHELXTL'
_computing_structure_refinement  'XL in SHELXTL'
_computing_structure_solution    'XS in SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      299(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q-2\q
_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  0.014
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1532
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             451.2
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.127
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1311
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.070
_refine_ls_R_factor_obs          .043
_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^)+(0.055P)^2^+0.1331P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.119
_refine_ls_wR_factor_obs         .104
_reflns_number_observed          921
_reflns_number_total             1311
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sx1066.cif
_cod_data_source_block           sx1066
_cod_depositor_comments
;
 Removing placeholder values from the '_geom_hbond' loop.

 Antanas Vaitkus,
 2017-03-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.055P)^2^+0.1331P] 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^)+(0.055P)^2^+0.1331P] 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               2007571