μ-Acetato-aqua-μ-(5-bromo-2-{1,3-bis[2-(5-bromo-2-oxidobenzylideneamino)ethyl]imidazolidin-2-yl}phenolato)methanoldinickel(II) methanol disolvate monohydrate
Khan, Ahmed Raza; Tesema, Yohannes; Butcher, Ray J.; Gultneh, Yilma; Acta Crystallographica Section E 67 (2011) m1381–m1382; doi:10.1107/S1600536811035409

data_2232089
_publ_section_title
;
 \m-Acetato-aqua-\m-(5-bromo-2-{1,3-bis[2-(5-bromo-2-oxidobenzylideneamino)ethyl]imidazolidin-2-yl}phenolato)methanoldinickel(II)
 methanol disolvate monohydrate
;
_journal_coeditor_code           WM2523
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1381
_journal_page_last               m1382
_journal_paper_doi               10.1107/S1600536811035409
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Ni2 (C27 H24 Br3 N4 O3) (C2 H3 O2) (C H4 O) (H2 O)], 2C H4 O, H2 O'
_chemical_formula_moiety         'C30 H33 Br3 N4 Ni2 O7, 2(C H4 O), H2 O'
_chemical_formula_sum            'C32 H43 Br3 N4 Ni2 O10'
_chemical_formula_weight         1000.85
_chemical_name_systematic
;
\m-Acetato-aqua-\m-(5-bromo-2-{1,3-bis[2-(5-bromo-2-
oxidobenzylideneamino)ethyl]imidazolidin-2-yl}phenolato)methanoldinickel(II)
methanol disolvate monohydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7385(16)
_cell_length_b                   18.552(2)
_cell_length_c                   14.2504(15)
_cell_measurement_reflns_used    7492
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.663
_cell_measurement_theta_min      2.268
_cell_volume                     3896.5(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25239
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.100
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.730
_refine_ls_abs_structure_details 'Flack (1983), 3686 Friedel pairs'
_refine_ls_abs_structure_Flack   0.007(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8737
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0457P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                6627
_reflns_number_total             8737
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2523.cif
_cod_data_source_block           I
_cod_original_cell_volume        3896.4(7)
_cod_database_code               2232089
_cod_database_fobs_code          2232089