Origins of stereoselectivity in optically pure phenylethaniminopyridine tris-chelates M(NN')(3)(n+) (M = Mn, Fe, Co, Ni and Zn).
Howson, Suzanne E.; Allan, Laura E. N.; Chmel, Nikola P.; Clarkson, Guy J.; Deeth, Robert J.; Faulkner, Alan D.; Simpson, Daniel H.; Scott, Peter; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10416–10433; doi:10.1039/c1dt10588d

data_7016679
_publ_section_title
;
 Origins of stereoselectivity in optically pure
 phenylethaniminopyridine tris-chelates M(NN')(3)(n+) (M = Mn, Fe, Co,
 Ni and Zn).
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10416
_journal_page_last               10433
_journal_paper_doi               10.1039/c1dt10588d
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C48 H51 Co F18 N9 P3'
_chemical_formula_weight         1247.82
_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                 92.09
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.978
_cell_length_b                   11.769
_cell_length_c                   18.739
_cell_measurement_reflns_used    6258
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2639.862
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       '\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  0.0919
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47585
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_correction_T_min  0.9014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 5529 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         11835
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0669
_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^)+(0.0000P)^2^+7.4405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                9458
_reflns_number_total             11835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10588d.txt
_cod_data_source_block           rvg3
_cod_original_cell_volume        2639.9
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7016679