Mononuclear‒dinuclear helicate interconversion of dibromo{N,N′-bis[(S)-1-2-(pyridyl)ethyl]pyridine-2,6-dicarboxamidate}copper(ii) via a deprotonation‒protonation processElectronic supplementary information (ESI) available: preparation of (R)- and (S)-PEPDAH2. See http://www.rsc.org/suppdata/cc/b2/b202700c/
Yano, Toshihiro; Tanaka, Rika; Nishioka, Takanori; Kinoshita, Isamu; Isobe, Kiyoshi; Wright, L. James; Collins, Terrence J.; Chemical Communications  (2002) 1396–; doi:10.1039/b202700c

data_7114016
_publ_section_title
;
 Mononuclear--dinuclear helicate interconversion of
 dibromo{N,N&#x2032;-bis[(S)-1-2-(pyridyl)ethyl]pyridine-2,6-dicarboxamidate}copper(ii)
 via a deprotonation--protonation processElectronic supplementary
 information (ESI) available: preparation of (R)- and (S)-PEPDAH2. See
 http://www.rsc.org/suppdata/cc/b2/b202700c/
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1396
_journal_paper_doi               10.1039/b202700c
_journal_year                    2002
_chemical_formula_moiety         'C21 H21 Br2 Cu N5 O2 '
_chemical_formula_sum            'C21 H21 Br2 Cu N5 O2'
_chemical_formula_weight         598.78
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Mon Jan 28 16:44:46 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.716(7)
_cell_length_b                   11.405(7)
_cell_length_c                   17.92(1)
_cell_measurement_reflns_used    6472
_cell_measurement_temperature    223.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     2190(2)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16671
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    4.686
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.85
_refine_diff_density_min         -1.41
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4496
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1945
_reflns_number_gt                4496
_reflns_number_total             4844
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b202700c.txt
_cod_data_source_block           s-mono2
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C21 H21 Br2 Cu N5 O2 '
_cod_database_code               7114016