{1,1'-[2,2-Dimethylpropane-1,3-diylbis(nitrilomethylidyne)]di-2-naphtholato}nickel(II)
Kargar, Hadi; Kia, Reza; Khan, Islam Ullah; Zare, Karim; Acta Crystallographica Section E 66 (2010) m360–; doi:10.1107/S1600536810007373

data_2225438
_publ_section_title
;
 {1,1'-[2,2-Dimethylpropane-1,3-diylbis(nitrilomethylidyne)]di-2-naphtholato}nickel(II)
;
_journal_coeditor_code           BQ2198
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m360
_journal_paper_doi               10.1107/S1600536810007373
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C27 H24 N2 O2)]'
_chemical_formula_moiety         'C27 H24 N2 Ni O2'
_chemical_formula_sum            'C27 H24 N2 Ni O2'
_chemical_formula_weight         467.19
_chemical_name_systematic
{1,1'-[2,2-Dimethylpropane-1,3-diylbis(nitrilomethylidyne)]di-2-naphtholato}nickel(II)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.846(2)
_cell_angle_beta                 89.4960(10)
_cell_angle_gamma                76.1960(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5016(2)
_cell_length_b                   11.3583(3)
_cell_length_c                   13.0173(3)
_cell_measurement_reflns_used    7107
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.38
_cell_volume                     1076.35(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23454
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.8967
_exptl_absorpt_correction_T_min  0.6799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+0.2515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                3802
_reflns_number_total             5293
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2198.cif
_cod_data_source_block           I
_cod_database_code               2225438
_cod_database_fobs_code          2225438