A dinuclear pyrazolato-<i>N</i>:<i>N</i>'-bridged dinickel(II) complex of 1,3-bis(5-chlorosalicylideneamino)propan-2-ol
Elerman, Yalc̨ın; Kara, Hülya; Prout, Keith; Chipindale, Ann; Acta Crystallographica Section C 57 (2001) 149–150; doi:10.1107/S0108270100015808

data_2011757
_publ_section_title
;
 A dinuclear pyrazolato-<i>N</i>:<i>N</i>'-bridged dinickel(II) complex
 of 1,3-bis(5-chlorosalicylideneamino)propan-2-ol
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              149
_journal_page_last               150
_journal_paper_doi               10.1107/S0108270100015808
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni2 (C17 H13 Cl2 N2 O3) (C5 H7 N2)]'
_chemical_formula_moiety         'C22 H20 Cl2 N4 Ni2 O3'
_chemical_formula_sum            'C22 H20 Cl2 N4 Ni2 O3'
_chemical_formula_weight         576.70
_chemical_name_systematic
;
\m-[1,3-bis(5-chlorosalicylideneamino)propanol]-O,N,O':O',N',O''-\m-(3,5-
dimethylpyrazolato)-N:N'-dinickel(II)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.492(3)
_cell_length_b                   28.929(7)
_cell_length_c                   10.334(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     2239.8(15)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'RC93 (Watkin et al., 1994)'
_computing_molecular_graphics    'ORTEPIII (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .980
_diffrn_measured_fraction_theta_max .981
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .071
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2284
_diffrn_reflns_theta_full        74.22
_diffrn_reflns_theta_max         74.22
_diffrn_reflns_theta_min         4.54
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.57
_exptl_absorpt_correction_T_max  .663
_exptl_absorpt_correction_T_min  .482
_exptl_absorpt_correction_type   \y-scans
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.71
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          .19
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .09
_refine_diff_density_max         .29
_refine_diff_density_min         -.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          .154
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0672P)^2^+2.4402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .155
_reflns_number_gt                1070
_reflns_number_total             2284
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1306.cif
_cod_data_source_block           I
_cod_database_code               2011757
_cod_database_fobs_code          2011757