Size Discrimination in the Coordination Chemistry of an Isoindoline Pincer Ligand with Cd(II) and Zn(II)
Wicholas, Mark; Garrett, Andrew D.; Gleaves, Morgan; Morris, Aimee M.; Rehm, Melanie; Anderson, Oren P.; la Cour, Agnete; Inorganic Chemistry 45 (2006) 5804–5811; doi:10.1021/ic060051i

data_4332172
_publ_section_title
;
 Size Discrimination in the Coordination Chemistry of an Isoindoline
 Pincer Ligand with Cd(II) and Zn(II)
;
_journal_issue                   15
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5804
_journal_page_last               5811
_journal_paper_doi               10.1021/ic060051i
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C40 H32 N10 Zn, 0.5(O2)'
_chemical_formula_sum            'C40 H32 N10 O Zn'
_chemical_formula_weight         734.13
_chemical_name_systematic
; 

 bis{1,3-di(4-methyl-2-pyridylimino)isoindolinato}zinc(II) monohydrate 

;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.579(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.765(3)
_cell_length_b                   15.937(4)
_cell_length_c                   18.606(4)
_cell_measurement_temperature    155(2)
_cell_volume                     3481.8(15)
_computing_cell_refinement       'Bruker SAINT software'
_computing_data_collection       'Bruker SMART software'
_computing_data_reduction        'Bruker SAINT software'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      155(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39730
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, G. M.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0183(7)
_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   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                5548
_reflns_number_total             7707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060051isup2.cif
_cod_data_source_block           sadmw9
_cod_original_cell_volume        3481.7(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4332172