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_4332173
_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_sum            'C43 H33 Cd Cl N10 O8.75'
_chemical_formula_weight         977.64
_chemical_name_systematic
; 

{(1,3-bis(4-methyl-2-pyridylimino)isoindolinato)(1,3-bis(4-methyl-2-

pyridylimino)isoindoline)}cadmium(II) perchlorate

;
_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                 90.989(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.625(3)
_cell_length_b                   10.768(2)
_cell_length_c                   23.098(4)
_cell_measurement_temperature    165(2)
_cell_volume                     4383.0(13)
_computing_cell_refinement       'Bruker SAINT software'
_computing_data_collection       'Bruker SMART software'
_computing_data_reduction        'Bruker SAINT software'
_computing_molecular_graphics    'Bruker SHELXTL software'
_computing_publication_material  'Bruker SHELXTL software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      165(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27000
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.9399
_exptl_absorpt_correction_T_min  0.8341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, G. M.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         6286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1061P)^2^+3.0364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                4510
_reflns_number_total             6286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060051isup3.cif
_cod_data_source_block           sadmw10
_cod_original_cell_volume        4383.1(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4332173