[<i>N</i>,<i>N</i>'-Bis(5-bromosalicylidene)-1,3-diaminopropane]nickel(II) and [<i>N</i>,<i>N</i>'-bis(5-chlorosalicylidene)-1,3-diaminopropane]copper(II)
Elmali, Ayhan; Zeyrek, C. Tuǧrul; Elerman, Yalc̨ın; Svoboda, Ingrid; Acta Crystallographica Section C 56 (2000) 1302–1304; doi:10.1107/S0108270100010428

data_2011505
_publ_section_title
;
 [<i>N</i>,<i>N</i>'-Bis(5-bromosalicylidene)-1,3-diaminopropane]nickel(II)
 and
 [<i>N</i>,<i>N</i>'-bis(5-chlorosalicylidene)-1,3-diaminopropane]copper(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1302
_journal_page_last               1304
_journal_paper_doi               10.1107/S0108270100010428
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ni(C17 H14 Br2 N2 O2 )]'
_chemical_formula_moiety         'C17 H14 Br2 N2 Ni O2'
_chemical_formula_sum            'C17 H14 Br2 N2 Ni O2'
_chemical_formula_weight         496.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.07(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.466(3)
_cell_length_b                   8.1670(10)
_cell_length_c                   9.495(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.28
_cell_measurement_theta_min      2.65
_cell_volume                     1662.2(6)
_computing_cell_refinement       'CAD-4 Diffractometer Control Software'
_computing_data_collection
;
CAD-4 Diffractometer Control Software (Enraf-Nonius, 1993)
;
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .027
_diffrn_reflns_av_sigmaI/netI    .0612
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2249
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.99
_exptl_absorpt_correction_T_max  .84
_exptl_absorpt_correction_T_min  .75
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .03
_refine_diff_density_max         .71
_refine_diff_density_min         -.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1628
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .967
_refine_ls_R_factor_all          .0933
_refine_ls_R_factor_gt           .032
_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^)+(0.0349P)^2^+4.1291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .085
_reflns_number_gt                1016
_reflns_number_total             1628
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1285.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011505
_cod_database_fobs_code          2011505