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_7114014
_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         'C43 H40 Cl2 Cu2 N10 O2 '
_chemical_formula_sum            'C43 H40 Cl2 Cu2 N10 O2'
_chemical_formula_weight         926.85
_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 20:53:18 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                   14.804(2)
_cell_length_b                   16.226(3)
_cell_length_c                   17.416(3)
_cell_measurement_reflns_used    13420
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4183.5(12)
_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    SHELXS97
_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  0.106
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13420
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.471
_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          0.200
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.36
_refine_ls_abs_structure_Flack   0.01(1)
_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   1.231
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7825
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          -0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                7825
_reflns_number_total             9297
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b202700c.txt
_cod_data_source_block           '_M-helix2'
_cod_original_cell_volume        4183(1)
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C43 H40 Cl2 Cu2 N10 O2 '
_cod_database_code               7114014