Bis{3-[(<i>E</i>)-2-(aminocarbonyl)hydrazonomethyl]pyridine-κ<i>N</i>}tetraaquanickel(II) diacetate
Zhen-Feng Chen; Jian Zhou; Dong-Qing Li; Ming-Xiong Tan; Hong Liang; Yong Zhang; Acta Crystallographica Section E 60 (2004) m861–m862; doi:10.1107/S1600536804012425

data_2203796
_publ_section_title
;Bis{3-[(<i>E</i>)-2-(aminocarbonyl)hydrazonomethyl]pyridine-\k<i>N</i>}tetraaquanickel(II)
 diacetate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m861
_journal_page_last               m862
_journal_paper_doi               10.1107/S1600536804012425
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ni (C14 H16 N8 O2)2 (H2 O)4] (C2 H3 O2)2'
_chemical_formula_moiety         'C14 H24 N8 Ni O6 2+, 2C2 H3 O2 1-'
_chemical_formula_sum            'C18 H30 N8 Ni O10'
_chemical_formula_weight         577.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.822(15)
_cell_angle_beta                 69.678(16)
_cell_angle_gamma                82.14(2)
_cell_formula_units_Z            1
_cell_length_a                   7.8498(19)
_cell_length_b                   8.836(2)
_cell_length_c                   10.2711(17)
_cell_measurement_reflns_used    2857
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     609.5(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2000)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6785
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.9184
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0234P)^2^+0.4761P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                2567
_reflns_number_total             2731
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6031.cif
_cod_data_source_block           I
_cod_original_cell_volume        609.4(2)
_cod_database_code               2203796
_cod_database_fobs_code          2203796