5-(4-Hydroxyphenyl)tetrazole–Water (2/3)
Gallardo, H.; Begnini, I. M.; Vencato, I.; Acta Crystallographica Section C 53 (1997) 143–144; doi:10.1107/S0108270196012474

data_2005838
_publ_contact_author
;
    Dr Ivo Vencato
    Depto. Qu\'imica - UFSC
    88040 - 900 Florian\'opolis, SC
    Brazil
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_publ_section_title
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 5-(4-Hydroxyphenyl)tetrazole--Water (2/3)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              143
_journal_page_last               144
_journal_paper_doi               10.1107/S0108270196012474
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C7 H6 N4 O, 1.5H2 O'
_chemical_formula_sum            'C7 H9 N4 O2.5'
_chemical_formula_weight         189.18
_chemical_melting_point          240
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.749(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.852(1)
_cell_length_b                   9.910(1)
_cell_length_c                   13.036(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.92
_cell_measurement_theta_min      8.59
_cell_volume                     1756.2(4)
_computing_cell_refinement       'MolEN (Fair, 1990)'
_computing_data_collection       'CAD4-Express (Enraf-Nonius, 1992)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEPII  (Johnson, 1976)'
_computing_publication_material
;
SHELXL93. The calculations were performed on a
DEC 3000 AXP and PC/486  computers.
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w/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  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1625
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        -1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      1.42(2)
_exptl_crystal_density_method    'flotation in CCl~4~/benzene'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.178
_refine_ls_extinction_coef       0.038(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.031
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_restrained_S_obs      1.031
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_obs          0.0335
_refine_ls_shift/esd_max         -0.034
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.9685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1055
_refine_ls_wR_factor_obs         0.0916
_reflns_number_observed          1334
_reflns_number_total             1552
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1405.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.9685P] 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^)+(0.0542P)^2^+0.9685P] 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        1756.2(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005838