Racemic Atropisomeric N,N-Chelate Ligands for Recognizing Chiral Carboxylates via Zn(II) Coordination: Structure, Fluorescence, and Circular Dichroism
Theresa M. McCormick; Suning Wang; Inorganic Chemistry 47 (2008) 10017–10024; doi:10.1021/ic801269z

data_4306468
_publ_section_title
;
Racemic Atropisomeric N,N-Chelate Ligands for Recognizing Chiral
Carboxylates via Zn(II) Coordination: Structure, Fluorescence, and Circular
Dichroism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10017
_journal_page_last               10024
_journal_paper_doi               10.1021/ic801269z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C68 H42 F6 N8 O4 Zn'
_chemical_formula_weight         1214.47
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 114.3250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.7829(7)
_cell_length_b                   10.3031(2)
_cell_length_c                   16.4811(3)
_cell_measurement_reflns_used    2972
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      21.75
_cell_measurement_theta_min      2.33
_cell_volume                     5536.75(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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
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_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9494
_exptl_absorpt_correction_T_min  0.9023
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2488
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_refine_ls_extinction_method     none
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_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^)+(0.0370P)^2^+3.5400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                3951
_reflns_number_total             6118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801269z_si_003.cif
_cod_data_source_block           tm158a
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 
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_cod_original_cell_volume        5536.74(18)
_cod_database_code               4306468