Crystal structure of 4-formylpyridine semicarbazone hemihydrate
Inoue, Mayara Hissami; Back, Davi F.; Burrow, Robert A.; Nunes, Fábio Souza; Acta Crystallographica Section E 71 (2015) o317–o318; doi:10.1107/S2056989015007276

data_2240654
_publ_section_title
;
 Crystal structure of 4-formylpyridine semicarbazone hemihydrate
;
_journal_coeditor_code           LR2134
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o317
_journal_page_last               o318
_journal_paper_doi               10.1107/S2056989015007276
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '2C7 H8 N4 O, H2 O'
_chemical_formula_moiety         'C7 H8 N4 O, 0.5(H2 O)'
_chemical_formula_sum            'C7 H9 N4 O1.5'
_chemical_formula_weight         173.18
_chemical_name_common
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4-Formylpyridine semicarbazone hemihydrate
;
_chemical_name_systematic
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(<i>E</i>)-1-(Pyridin-4-ylmethylene)semicarbazide hemihydrate
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_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 111.717(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.0636(13)
_cell_length_b                   5.3725(3)
_cell_length_c                   13.0124(7)
_cell_measurement_reflns_used    5941
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      26.151
_cell_measurement_theta_min      2.843
_cell_volume                     1627.81(16)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
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_computing_data_collection
;
APEX2 (Bruker, 2014)
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_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Crystal Impact, 2014)
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_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015)
;
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 Kappa APEXII'
_diffrn_measurement_method       '0.5 \% \w & \f scans'
_diffrn_radiation_monochromator  'graphite crystal'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20739
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9374
_exptl_absorpt_correction_T_min  0.8599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.817
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.201
_refine_ls_extinction_coef       0.0067(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1795
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+0.8364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                1502
_reflns_number_total             1795
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lr2134sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-04-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C7 H8 N4 O), H2 O'
_cod_original_formula_sum        'C14 H18 N8 O3'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     346.36
_cod_database_code               2240654
_cod_database_fobs_code          2240654
_shelx_hkl_checksum              44946
_shelx_res_checksum              63902