Bis[<i>N</i>-(β-naphthyl)-2-oxy-1-naphthaldiminato]nickel(II)
Gavranić, Marijana; Kaitner, Branko; Meštrović, Ernest; Acta Crystallographica Section C 53 (1997) 1232–1234; doi:10.1107/S0108270197007038

data_2006491
_publ_section_title
;
 Bis[<i>N</i>-(\b-naphthyl)-2-oxy-1-naphthaldiminato]nickel(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1232
_journal_page_last               1234
_journal_paper_doi               10.1107/S0108270197007038
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ni (C21 H14 N O)2]'
_chemical_formula_moiety         'C42 H28 N2 Ni O2'
_chemical_formula_sum            'C42 H28 N2 Ni O2'
_chemical_formula_weight         651.41
_chemical_name_systematic
;
bis[1-(\b-naphthyliminomethyl)-2-naphtholato-N,O]nickel(II)
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 110.14(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.941(2)
_cell_length_b                   12.084(3)
_cell_length_c                   14.001(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      12.00
_cell_volume                     1579.1(6)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1991a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991b)'
_computing_molecular_graphics    'NRCVAX ORTEPII (Johnson, 1976)'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution
'NRCVAX SOLVER (Gabe, Le Page, Charland, Lee & White, 1989)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Phillips PW1100'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.055
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4774
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.66
_exptl_absorpt_correction_T_max  0.7353
_exptl_absorpt_correction_T_min  0.6828
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2578
_refine_ls_R_factor_obs          .034
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     1/[\s^2^(F~o~)+0.0020F~o~^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .054
_reflns_number_observed          2578
_reflns_number_total             4598
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            fg1334.cif
_cod_data_source_block           NIBNAFT2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C42 H28 N2 Ni O2 '
_cod_database_code               2006491