5-Methylthiophene-2-carboxaldehyde 4-Nitrophenylhydrazone–Water (1/1)
Wong, Man Shing; Gramlich, Volker; Pan, Feng; Bosshard, Christian; Günter, Peter; Acta Crystallographica Section C 53 (1997) 757–759; doi:10.1107/S0108270197002552

data_2006167
_publ_section_title
;
 5-Methylthiophene-2-carboxaldehyde 4-Nitrophenylhydrazone--Water (1/1)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              757
_journal_page_last               759
_journal_paper_doi               10.1107/S0108270197002552
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C12 H11 N3 O2 S, H2 O1'
_chemical_formula_sum            'C12 H13 N3 O3 S'
_chemical_formula_weight         279.31
_chemical_name_common            MTNPH
_chemical_name_systematic
;
5-methylthiophenecarboxaldehyde-4-nitrophenylhydrazone monohydrate
;
_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           SHELXL93
_cell_angle_alpha                90.00
_cell_angle_beta                 93.17(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.844(7)
_cell_length_b                   3.901(3)
_cell_length_c                   17.245(15)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     661.2(9)
_computing_cell_refinement       'P3 Users Manual'
_computing_data_collection       'P3 Users Manual (Siemens, 1992)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~ four-circle'
_diffrn_measurement_method       \w
_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  0.0785
_diffrn_reflns_av_sigmaI/netI    0.1106
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3454
_diffrn_reflns_theta_max         32
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured '
_exptl_crystal_description       prism
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.251
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.03(11)
_refine_ls_extinction_coef       0.005(2)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.674
_refine_ls_goodness_of_fit_obs   0.996
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.674
_refine_ls_restrained_S_obs      0.996
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_obs          .0385
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0318P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0815
_refine_ls_wR_factor_obs         .0748
_reflns_number_observed          1112
_reflns_number_total             2594
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1423.cif
_cod_data_source_block           dan1
_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^) +
(0.0318P)^2^] 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^) + (0.0318P)^2^] 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_H-M      'P 21'
_cod_database_code               2006167