Crystal structure of bis{2-[(<i>E</i>)-(4-methoxylbenzyl)iminomethyl]phenolato-κ^2^<i>N</i>,<i>O</i>^1^}nickel(II)
Bahron, Hadariah; Tajuddin, Amalina Mohd; Ibrahim, Wan Nazihah Wan; Fun, Hoong-Kun; Chantrapromma, Suchada; Acta Crystallographica Section E 70 (2014) 104–106; doi:10.1107/S160053681401650X

data_2239808
_publ_section_title
;
 Crystal structure of
 bis{2-[(<i>E</i>)-(4-methoxylbenzyl)iminomethyl]phenolato-\k^2^<i>N</i>,<i>O</i>^1^}nickel(II)
;
_journal_coeditor_code           SJ5419
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              104
_journal_page_last               106
_journal_paper_doi               10.1107/S160053681401650X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ni (C15 H14 N1 O2)2]'
_chemical_formula_moiety         'C30 H28 N2 Ni O4'
_chemical_formula_sum            'C30 H28 N2 Ni O4'
_chemical_formula_weight         539.23
_chemical_melting_point_gt       469
_chemical_melting_point_lt       472
_chemical_name_systematic
;
Bis{2-[(<i>E</i>)-(4-methoxylbenzyl)iminomethyl]phenolato-\k^2^<i>N</i>,<i>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                 95.6820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1847(2)
_cell_length_b                   5.67380(10)
_cell_length_c                   17.7620(3)
_cell_measurement_reflns_used    3542
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.68
_cell_volume                     1221.92(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14541
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.8759
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.7976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                3092
_reflns_number_total             3542
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5419sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239808
_cod_database_fobs_code          2239808