A new salen ligand: 2,2'-[(spiro[4.4]nonane-1,6-diyl)dinitrilomethylidyne]bis(4,6-dichlorophenol)
Man Jiang; Lin-Tao Yu; Hui Ye; Xiang-Ge Zhou; Acta Crystallographica Section E 63 (2007) o3049–o3050; doi:10.1107/S1600536807023148

data_2213970
_publ_section_title
;A new salen ligand:
 2,2'-[(spiro[4.4]nonane-1,6-diyl)dinitrilomethylidyne]bis(4,6-dichlorophenol)
;
_journal_coeditor_code           SJ2310
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3049
_journal_page_last               o3050
_journal_paper_doi               10.1107/S1600536807023148
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C23 H22 Cl4 N2 O2'
_chemical_formula_moiety         'C23 H22 Cl4 N2 O2'
_chemical_formula_sum            'C23 H22 Cl4 N2 O2'
_chemical_formula_weight         500.23
_chemical_name_systematic
;
2,6-bis(3,5-dichlorosalicylaldimine)-1,1'-spiro[4,4]nonane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.310(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.052(2)
_cell_length_b                   33.489(6)
_cell_length_c                   8.881(3)
_cell_measurement_reflns_used    7024
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2286.3(10)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20717
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0917P)^2^+10.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2366
_refine_ls_wR_factor_ref         0.2773
_reflns_number_gt                2703
_reflns_number_total             5224
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2310.cif
_cod_data_source_block           I
_cod_original_cell_volume        2286.5(10)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               2213970
_cod_database_fobs_code          2213970