Zinc‒salophen complexes as selective receptors for tertiary amines
Dalla Cort, Antonella; Mandolini, Luigi; Pasquini, Chiara; Rissanen, Kari; Russo, Luca; Schiaffino, Luca; New Journal of Chemistry 31 (2007) 1633–; doi:10.1039/b700723j

data_7052165
_publ_section_title
;
 Zinc--salophen complexes as selective receptors for tertiary amines
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1633
_journal_paper_doi               10.1039/b700723j
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety
'Zn 2+,C30 H28 N2 O2 2-,N C7 H13,0.78 C H Cl3'
_chemical_formula_sum            'C37.78 H41.78 Cl2.34 N3 O2 Zn'
_chemical_formula_weight         718.25
_chemical_name_systematic
;
?
;
_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                 109.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.550(4)
_cell_length_b                   11.749(2)
_cell_length_c                   30.5348(6)
_cell_measurement_reflns_used    7115
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     7273(2)
_computing_cell_refinement       EvalCCD
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Mercury 1.3, Diamond 3.0, ORTEP III'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius KappaCCD 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  0.1214
_diffrn_reflns_av_sigmaI/netI    0.1217
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            44313
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         5.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.9655
_exptl_absorpt_correction_T_min  0.8431
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3002
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.430
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.0079(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1339
_refine_ls_number_reflns         9272
_refine_ls_number_restraints     2976
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.2408
_refine_ls_R_factor_gt           0.1953
_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^)+(0.0000P)^2^+275.6259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4063
_refine_ls_wR_factor_ref         0.4311
_reflns_number_gt                6086
_reflns_number_total             9272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700723j.txt
_cod_data_source_block           2*7
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7052165