[<i>N</i>-(2-Hydroxybenzyl)salicylaldiminato](piperidine)nickel(II)
Kabak, Mehmet; Elmali, Ayhan; Elerman, Yalçın; Acta Crystallographica Section C 53 (1997) 868–870; doi:10.1107/S0108270197004174

data_2006283
_publ_contact_author
;
Yalcin ELERMAN
Dept. of Engineering Pyhsics,
Faculty of Sciences University of Ankara,
06100 Besevler - Ankara, Turkey
;
_publ_section_title
;
 [<i>N</i>-(2-Hydroxybenzyl)salicylaldiminato](piperidine)nickel(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              868
_journal_page_last               870
_journal_paper_doi               10.1107/S0108270197004174
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ni (C5 H11 N) (C14 H11 N O2)]'
_chemical_formula_sum            'C19 H22 N2 Ni O2'
_chemical_formula_weight         369.11
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.838(2)
_cell_length_b                   18.347(4)
_cell_length_c                   8.9480(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      2
_cell_volume                     1731.3(5)
_computing_cell_refinement       'Enraf-Nonius SDP'
_computing_data_collection
'Enraf-Nonius Structure Determination Package (SDP; Frenz, 1985)'
_computing_data_reduction        'Enraf-Nonius SDP'
_computing_molecular_graphics
'PLATON96 (Spek, 1996a), PLUTON96 (Spek, 1996a)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD-4
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3680
_diffrn_reflns_theta_max         27.29
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type
'\y scans (Kopfman & Huber, 1968; North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.736
_refine_ls_goodness_of_fit_obs   0.759
_refine_ls_hydrogen_treatment
'H-atom treatment: isotropic with fixed U~eq~ = 0.10\%A^2^'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2265
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.735
_refine_ls_restrained_S_obs      0.759
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_obs          .0433
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.108P)^2^+3.7262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1289
_refine_ls_wR_factor_obs         .1233
_reflns_number_observed          1973
_reflns_number_total             2265
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            bm1142.cif
_cod_data_source_block           new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.108P)^2^+3.7262P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.108P)^2^+3.7262P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1731.3(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006283