Structural investigations on bis-(semicarbazido)dihydrazine nickel(II) complex synthesized by using uracil and hydrazine hydrate
Vinod P. Singh; Monika Mishra; Karishma Tiwari; Inorganica Chimica Acta 398 (2013) 89–97; doi:10.1016/j.ica.2012.12.017

data_1513208
_publ_section_title
;
 Structural investigations on bis-(semicarbazido)dihydrazine nickel(II)
 complex synthesized by using uracil and hydrazine hydrate
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              89
_journal_page_last               97
_journal_paper_doi               10.1016/j.ica.2012.12.017
_journal_volume                  398
_journal_year                    2013
_chemical_formula_moiety         'C2 H16 N10 Ni O2'
_chemical_formula_sum            'C2 H16 N10 Ni O2'
_chemical_formula_weight         270.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.030(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0122(12)
_cell_length_b                   7.3011(9)
_cell_length_c                   8.5625(12)
_cell_measurement_reflns_used    1321
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9054
_cell_measurement_theta_min      3.0007
_cell_volume                     470.59(12)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.866
_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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1854
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53252
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1242
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+1.2236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                957
_reflns_number_total             1242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-398-89-97.cif
_cod_data_source_block           u4
_cod_original_cell_volume        470.59(11)
_cod_database_code               1513208