Diaquabis{2,4-dibromo-6-[2-(isopropylammonio)ethyliminomethyl]phenolato}nickel(II) dichloride hemihydrate
Chun-Bao Tang; Acta Crystallographica Section E 63 (2007) m2785–m2786; doi:10.1107/S1600536807051513

data_2216106
_publ_section_title
;Diaquabis{2,4-dibromo-6-[2-(isopropylammonio)ethyliminomethyl]phenolato}nickel(II)
 dichloride hemihydrate
;
_journal_coeditor_code           RZ2166
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2785
_journal_page_last               m2786
_journal_paper_doi               10.1107/S1600536807051513
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ni (C12 H16 Br2 N2 O2)2 (H2 O)2] Cl2 , 0.5H2 O'
_chemical_formula_moiety         'C24 H36 Br4 N4 Ni O4 2+ , 2Cl - , 0.5H2 O'
_chemical_formula_sum            'C24 H37 Br4 Cl2 N4 Ni O4.5'
_chemical_formula_weight         902.83
_chemical_name_systematic
;Diaquabis{2,4-dibromo-6-[2-
(isopropylammonio)ethyliminomethyl]phenolato}nickel(II)
 dichloride hemihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.685(3)
_cell_length_b                   7.0450(14)
_cell_length_c                   17.501(4)
_cell_measurement_reflns_used    1836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.4
_cell_volume                     1499.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11682
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    6.197
_exptl_absorpt_correction_T_max  0.3704
_exptl_absorpt_correction_T_min  0.3298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.755
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3094
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0625P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                1968
_reflns_number_total             3094
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2166.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H37 Br4 Cl2 N4 Ni O4.50'
_cod_database_code               2216106
_cod_database_fobs_code          2216106