Crystal structure of bis{2-[(<i>E</i>)-(4-fluorobenzyl)iminomethyl]phenolato- <i>K</i>^2^<i>N,O</i>^1^}nickel(II)
Tajuddin, Amalina Mohd; Bahron, Hadariah; Hanafiah, Rohazila Mohammad; Ibrahim, Nazlina; Fun, Hoong-Kun; Chantrapromma, Suchada; Acta Crystallographica Section E 70 (2014) 252–255; doi:10.1107/S1600536814020546

data_2240015
_publ_section_title
;
 Crystal structure of
 bis{2-[(<i>E</i>)-(4-fluorobenzyl)iminomethyl]phenolato-
 <i>K</i>^2^<i>N,O</i>^1^}nickel(II)
;
_journal_coeditor_code           SJ5425
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              252
_journal_page_last               255
_journal_paper_doi               10.1107/S1600536814020546
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C28 H22 F2 N2 Ni O2'
_chemical_formula_sum            'C28 H22 F2 N2 Ni O2'
_chemical_formula_weight         515.17
_chemical_melting_point_gt       471
_chemical_melting_point_lt       476
_chemical_name_common
;
Bis{2-[(<i>E</i>)-(4-fluorobenzyl)iminomethyl]phenolato-
<i>\k</i>^2^<i>N,O</i>^1^}nickel(II)
;
_chemical_name_systematic
;
Bis{2-[(<i>E</i>)-(4-fluorobenzyl)iminomethyl]phenolato-
<i>\k</i>^2^<i>N,O</i>^1^}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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.9980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8611(3)
_cell_length_b                   5.833400(10)
_cell_length_c                   16.9942(3)
_cell_measurement_reflns_used    3235
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      1.82
_cell_volume                     1111.70(3)
_computing_cell_refinement       'APEX2 (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009), Mercury (Macrae
<i>et al.</i>,
2006) and PUBLCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13419
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.9064
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+0.7123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                2896
_reflns_number_total             3235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5425sup1.cf
_cod_data_source_block           I
_cod_depositor_comments
;
 Replacing the "\K" substring with the "\k" substring in the
 values of the _chemical_name_common and _chemical_name_systematic
 data items.

 Antanas Vaitkus,
 2017-03-29
;
_cod_original_cell_volume        1111.70(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240015
_cod_database_fobs_code          2240015