Bis(di-μ-acetato-aqua{2-[<i>N</i>-ethyl-<i>N</i>-(2-hydroxy-4-methylbenzyl)aminomethyl]-1-methylbenzimidazole}nickel)nickel(II) tetrahydrate
Martin, Cassandra J.; Hockless, David C. R.; Taylor, Max R.; Martin, Lisandra L.; Acta Crystallographica Section C 56 (2000) e549–e549; doi:10.1107/S0108270100014967

data_2011629
_publ_section_title
;Bis(di-\m-acetato-aqua{2-[<i>N</i>-ethyl-<i>N</i>-(2-hydroxy-4-methylbenzyl)aminomethyl]-1-methylbenzimidazole}nickel)nickel(II)
 tetrahydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e549
_journal_page_last               e549
_journal_paper_doi               10.1107/S0108270100014967
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Ni3 (C18 H22 N3 O)2 (C2 H3 O2)4 (H2 O)2], 4H2 O1'
_chemical_formula_moiety         'C46 H60 N6 Ni3 O12, 4H2 O'
_chemical_formula_sum            'C46 H68 N6 Ni3 O16'
_chemical_formula_weight         1137.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.66(2)
_cell_angle_beta                 110.340(10)
_cell_angle_gamma                110.230(10)
_cell_formula_units_Z            1
_cell_length_a                   11.130(2)
_cell_length_b                   11.732(2)
_cell_length_c                   12.258(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      17.2
_cell_volume                     1330.6(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1994)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992-1997)'
_computing_publication_material  'Xtal3.4 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.4 CRYLSQ (Hall et al., 1995)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device_type  'Rigaku AFC-6R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4152
_diffrn_reflns_theta_max         60.04
_diffrn_reflns_theta_min         4.07
_diffrn_standards_decay_%        .82
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  .965
_exptl_absorpt_correction_T_min  .873
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             598
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .02
_refine_diff_density_max         .64
_refine_diff_density_min         -.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.927
_refine_ls_goodness_of_fit_ref   1.750
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     322
_refine_ls_number_reflns         2865
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .099
_refine_ls_R_factor_gt           .058
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/\s^2^(Fo)
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .053
_refine_ls_wR_factor_ref         .047
_reflns_number_gt                2872
_reflns_number_total             3940
_reflns_threshold_expression     F>2.5\s(F~o~)'
_cod_data_source_file            qa0417.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-23
;
_cod_database_code               2011629