<i>N</i>,<i>N</i>'-Bis(isonicotinoyl)hydrazine dihydrate at 120(2)K: a three-dimensional framework built from N—H···O, O—H···O, O—H···N and C—H···O hydrogen bonds
Quiroga, Jairo; Portilla, Jaime; Cobo, Justo; Torre, José M. de la; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section E 63 (2007) o1687–o1690; doi:10.1107/S1600536807010112

data_2212873
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(isonicotinoyl)hydrazine dihydrate at 120(2)K: a
 three-dimensional framework built from N---H&#x00B7;&#x00B7;&#x00B7;O,
 O---H&#x00B7;&#x00B7;&#x00B7;O, O---H&#x00B7;&#x00B7;&#x00B7;N and
 C---H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonds
;
_journal_coeditor_code           GG3079
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1687
_journal_page_last               o1690
_journal_paper_doi               10.1107/S1600536807010112
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H10 N4 O2 , 2H2 O'
_chemical_formula_moiety         'C12 H10 N4 O2 , 2H2 O'
_chemical_formula_sum            'C12 H14 N4 O4'
_chemical_formula_weight         278.27
_chemical_melting_point          540
_chemical_name_systematic
;
N,N'-Bis(isonicotinoyl)hydrazine dihydrate
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.1492(15)
_cell_length_b                   24.1628(13)
_cell_length_c                   3.7181(5)
_cell_measurement_reflns_used    833
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      4.45
_cell_volume                     2528.9(4)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>,  2000)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement
'OSCAIL (McArdle, 2003) and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97 (Altomare <i>et al.</i>,  1999) and WinGX (Farrugia, 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            15302
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         4.45
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[SADABS (Sheldrick, 2003) and EvalCCD (Duisenberg <i>et al.</i>,  2003)]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         833
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1226P)^2^+7.0985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.2011
_reflns_number_gt                675
_reflns_number_total             833
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3079.cif
_cod_data_source_block           I
_cod_database_code               2212873
_cod_database_fobs_code          2212873