Bis(<i>N</i>-benzyl-2-hydroxy-1-naphthaldiminato)nickel(II)
Elerman, Y.; Kabak, M.; Tahir, M. N.; Acta Crystallographica Section C 52 (1996) 1154–1156; doi:10.1107/S0108270195016015

data_2004889
_publ_contact_author
;
Yalcin Elerman
Department of Engineering Pyhsics
Faculty of Sciences
University of Ankara
06100 Besevler
Ankara
Turkey
;
_publ_section_title
;
 Bis(<i>N</i>-benzyl-2-hydroxy-1-naphthaldiminato)nickel(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1154
_journal_page_last               1156
_journal_paper_doi               10.1107/S0108270195016015
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni (C18 H14 N O)2'
_chemical_formula_sum            'C36 H28 N2 Ni O2'
_chemical_formula_weight         578.7
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.7560(10)
_cell_length_b                   6.1600(10)
_cell_length_c                   21.4750(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9
_cell_measurement_theta_min      2
_cell_volume                     2723.4(5)
_computing_cell_refinement
'Enraf-Nonius SDP-Plus Structure Determination Package'
_computing_data_collection
'Enraf-Nonius SDP-Plus Structure Determination Package (Frenz, 1985)'
_computing_data_reduction
'Enraf-Nonius SDP-Plus Structure Determination Package'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.108
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            1607
_diffrn_reflns_theta_max         21.94
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        -4.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type
'\y scan (Kopfman & Huber, 1968; North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.42
_refine_ls_goodness_of_fit_obs   1.18
_refine_ls_hydrogen_treatment
'H atoms refined isotropically with fixed U~eq~'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.42
_refine_ls_restrained_S_obs      1.18
_refine_ls_R_factor_all          0.123
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.04
_refine_ls_shift/esd_mean        0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0267P)^2^] where P=[Max(Fo^2^,0)+2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.211
_refine_ls_wR_factor_obs         0.075
_reflns_number_observed          689
_reflns_number_total             1178
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ka1135.cif
_cod_data_source_block           KA1135
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.0267P)^2^] where P=[Max(Fo^2^,0)+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^)+(0.0267P)^2^] where P=[Max(Fo^2^,0)+2Fc^2^]/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2723.2(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2004889