Rerefinement of {1-[(2-Hydroxybenzylidene)aminomethyl]naphthalen-2-olato(2 –)-<i>N</i>,<i>O</i>,<i>O</i>'}(piperidine-<i>N</i>)nickel(II)
Paulus, Helmut; Svoboda, Ingrid; Fuess, Hartmut; Acta Crystallographica Section C 54 (1998) 1075–1076; doi:10.1107/S0108270198005228

data_2007531
_publ_section_title
;
 Rerefinement of
 {1-[(2-Hydroxybenzylidene)aminomethyl]naphthalen-2-olato(2
 --)-<i>N</i>,<i>O</i>,<i>O</i>'}(piperidine-<i>N</i>)nickel(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1075
_journal_page_last               1076
_journal_paper_doi               10.1107/S0108270198005228
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ni (C18 H13 N1 O2) (C5 H11 N1)]'
_chemical_formula_sum            'C23 H24 N2 Ni O2'
_chemical_formula_weight         419.15
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.3130(10)
_cell_length_b                   19.202(3)
_cell_length_c                   22.330(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      13.80
_cell_measurement_theta_min      2.59
_cell_volume                     3993.2(9)
_computing_cell_refinement       'Enraf-Nonius Structure Determination Package'
_computing_data_collection
'Enraf-Nonius Structure Determination Package (Frenz, 1985)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988)'
_computing_molecular_graphics
'PLUTON93 (Spek, 1993) and Xtal3.2 (Hall et al., 1992)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      297(2)
_diffrn_measurement_device       'Enraf-Nonius 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     0.71069
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3035
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   'empirical \y scan (North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.394(3)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.007
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.133
_refine_ls_R_factor_obs          .037
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0493P)^2^+1.5871P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.113
_refine_ls_wR_factor_obs         .084
_reflns_number_observed          1457
_reflns_number_total             2774
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            jz1238.cif
_cod_data_source_block           ay24
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0493P)^2^+1.5871P] 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^)+(0.0493P)^2^+1.5871P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007531
_cod_database_fobs_code          2007531