5-(2,4-Dihydroxyphenyl)tetrazole Sesquihydrate
Gallardo, H.; Meyer, E.; Vencato, I.; Acta Crystallographica Section C 51 (1995) 2430–2432; doi:10.1107/S0108270195007505

data_2004171
_publ_contact_author
;
    Dr Ivo Vencato
    Departamento Fisica
    UFSC
    88040-900 Florianopolis
    SC
    Brazil
;
_publ_section_title
;
 5-(2,4-Dihydroxyphenyl)tetrazole Sesquihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2430
_journal_page_last               2432
_journal_paper_doi               10.1107/S0108270195007505
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '(C7 H6 N4 O2) , 2H2 O1'
_chemical_formula_sum            'C14 H18 N8 O7'
_chemical_formula_weight         410.35
_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_type_scat_source
;
 International Tables for X-ray Crystallography (1974, Vol.IV)
;
_cell_angle_alpha                84.53(1)
_cell_angle_beta                 74.50(3)
_cell_angle_gamma                86.98(3)
_cell_formula_units_Z            2
_cell_length_a                   6.908(6)
_cell_length_b                   9.662(1)
_cell_length_c                   14.012(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      13.51
_cell_measurement_theta_min      9.80
_cell_volume                     896.8(8)
_computing_cell_refinement       'MolEN   (Fair, 1990)'
_computing_data_collection       'CAD4-Express (Nonius, 1993)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'MolEN   (Fair, 1990)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELX86 (Sheldrick, 1985)'
_diffrn_measurement_device       ' NONIUS CAD-4 '
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0063
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3443
_diffrn_reflns_theta_max         24.97
_diffrn_standards_decay_%        -1.62
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.116
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.11
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       '   x = 8.5(6) x 10^-8^ '
_refine_ls_extinction_method     ' F =  F(1 - xF^2^/sin\q) '
_refine_ls_goodness_of_fit_obs   0.75
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2351
_refine_ls_R_factor_obs          0.0468
_refine_ls_shift/esd_max         0.65
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.000/[\s^2^(F)+0.003087F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0600
_reflns_number_observed          2351
_reflns_number_total             2649
_reflns_observed_criterion       'F > 6.0\s(F)'
_cod_data_source_file            ns1005.cif
_cod_data_source_block           DEFAULT
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-08

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1.000/[\s^2^(F)+0.003087F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.000/[\s^2^(F)+0.003087F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        896.8(9)
_cod_database_code               2004171