Dinuclear Complexes of Chiral Tetradentate Pyridylimine Ligands: Diastereoselectivity, Positive Cooperativity, Anion Selectivity, Ligand Self-Sorting Based on Chirality, and Magnetism
Shane G. Telfer; Tomohiro Sato; Reiko Kuroda; Julie Lefebvre; Daniel B. Leznoff; Inorganic Chemistry 43 (2004) 421–429; doi:10.1021/ic034585k

data_4310397
_publ_section_title
;
 Dinuclear Complexes of Chiral Tetradentate Pyridylimine Ligands:
 Diastereoselectivity, Positive Cooperativity, Anion Selectivity, Ligand
 Self-Sorting Based on Chirality, and Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              421
_journal_page_last               429
_journal_paper_doi               10.1021/ic034585k
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C68 H89 Cl6 Co3 N11 O4'
_chemical_formula_weight         1513.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 110.643(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5946(18)
_cell_length_b                   22.246(4)
_cell_length_c                   15.350(2)
_cell_measurement_reflns_used    15744
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      1.42
_cell_volume                     3705.1(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.1033
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27513
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1578
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(11)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         15744
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                11119
_reflns_number_total             15744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034585ksi20030911_020152.cif
_cod_data_source_block           st192a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3705.0(10)
_cod_database_code               4310397