Rigid bis-zinc(II) salphen building blocks for the formation of template-assisted bidentate ligands and their application in catalysis.
Kuil, Mark; Goudriaan, P. Elsbeth; Kleij, Arjan W.; Tooke, Duncan M.; Spek, Anthony L.; van Leeuwen, Piet W. N. M.; Reek, Joost N. H.; Dalton transactions (Cambridge, England : 2003)  (2007) 2311–2320; doi:10.1039/b702375h

data_7005453
_publ_section_title
;
 Rigid bis-zinc(II) salphen building blocks for the formation of
 template-assisted bidentate ligands and their application in
 catalysis.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2311
_journal_page_last               2320
_journal_paper_doi               10.1039/b702375h
_journal_year                    2007
_chemical_formula_moiety         'C100 H114 N6 O4 P2 Zn2, 0.8(C H2 Cl2)'
_chemical_formula_sum            'C100.8 H115.6 Cl1.6 N6 O4 P2 Zn2'
_chemical_formula_weight         1724.59
_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                110.621(8)
_cell_angle_beta                 107.510(10)
_cell_angle_gamma                96.557(12)
_cell_formula_units_Z            2
_cell_length_a                   16.799(2)
_cell_length_b                   18.411(3)
_cell_length_c                   20.4292(18)
_cell_measurement_reflns_used    154
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.490
_cell_measurement_theta_min      3.438
_cell_volume                     5465.4(14)
_computing_cell_refinement       DIRAX
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'EvalCCD and SADABS'
_computing_molecular_graphics    PLATON
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF99
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            123114
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1823.2
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1168
_refine_ls_number_reflns         14272
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0740P)^2^+5.6607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                10808
_reflns_number_total             14272
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b702375h.txt
_cod_data_source_block           s3366a
_cod_original_formula_sum        'C100.80 H115.60 Cl1.60 N6 O4 P2 Zn2'
_cod_database_code               7005453