Diazido{<i>N,N</i>'-bis[2-(2-pyridyl)ethylene]-1,3-diaminopropane}nickel(II) monohydrate
De-Zhong Niu; Bai-Wang Sun; Zai-Sheng Lu; Zhe-Ming Wang; Chun-Hua Yan; Acta Crystallographica Section E 57 (2001) m589–m590; doi:10.1107/S1600536801019663

data_2200699
_publ_section_title
;
 Diazido{<i>N,N</i>'-bis[2-(2-pyridyl)ethylene]-1,3-diaminopropane}nickel(II)
 monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m589
_journal_page_last               m590
_journal_paper_doi               10.1107/S1600536801019663
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni (C15 H16 N4) (N3)2], H2O'
_chemical_formula_moiety         'C15 H18 N10 Ni O'
_chemical_formula_sum            'C15 H18 N10 Ni O'
_chemical_formula_weight         413.10
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.5783(3)
_cell_length_b                   15.2608(3)
_cell_length_c                   17.5449(4)
_cell_measurement_reflns_used    48907
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      3.48
_cell_volume                     3635.58(14)
_computing_cell_refinement       'HKL, SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'HKL, DENZO (Otwinowski & Minor, 1997) and maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean .76
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0691
_diffrn_reflns_av_sigmaI/netI    .0327
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48907
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  .821
_exptl_absorpt_correction_T_min  .710
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .18
_refine_diff_density_max         .676
_refine_diff_density_min         -.372
_refine_ls_extinction_coef       .0014(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4317
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          .0719
_refine_ls_R_factor_gt           .0376
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0425P)^2^+1.9396P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1003
_reflns_number_gt                2828
_reflns_number_total             4317
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6105.cif
_cod_data_source_block           I
_cod_database_code               2200699
_cod_database_fobs_code          2200699