Resolution of enantiomers of a series of chiral alkoxy-modified phthalocyaninato nickel(ii) complexes by enantioselective HPLC.
Robinson, Jerome R.; Bahr, Katherine A.; Bierman, Matthew J.; Guzei, Ilia A.; Kieler-Ferguson, Heidi M; McCoy, Aaron M.; McGaff, Robert W.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 11809–11814; doi:10.1039/c1dt11302j

data_7017399
_publ_section_title
;
 Resolution of enantiomers of a series of chiral alkoxy-modified
 phthalocyaninato nickel(ii) complexes by enantioselective HPLC.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11809
_journal_page_last               11814
_journal_paper_doi               10.1039/c1dt11302j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C38 H30 N8 Ni O2'
_chemical_formula_sum            'C38 H30 N8 Ni O2'
_chemical_formula_weight         689.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
;
manual editing of the CIF file
created by SHELXTL Ver. 6.10
and processed with modiCIfer-03272007.
;
_cell_angle_alpha                103.166(2)
_cell_angle_beta                 98.309(4)
_cell_angle_gamma                109.756(2)
_cell_formula_units_Z            2
_cell_length_a                   11.242(2)
_cell_length_b                   11.9377(16)
_cell_length_c                   13.0567(17)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      1.98
_cell_volume                     1558.2(4)
_computing_cell_refinement       'SAINT Ver. 7.24A (Bruker-AXS, 2007)'
_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2000)'
_computing_data_reduction        'SAINT Ver. 7.24A'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.30\% \w and 0.4 \% \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_exptl_absorpt_coefficient_mu    0.674
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_exptl_absorpt_correction_T_min  0.7651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker-AXS, 2007)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
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_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                10228
_reflns_number_total             14337
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt11302j.txt
_cod_data_source_block           mcg12_MOD
_cod_original_cell_volume        1558.1(4)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7017399