Chelate ring sequence effects on thermodynamic, kinetic and electron-transfer properties of copper(ii/i) systems involving macrocyclic ligands with S4 and NS3 donor setsElectronic supplementary information (ESI) available: Tables S1‒14: tabulations of experimental rate constants. See http://www.rsc.org/suppdata/dt/b3/b300602f/
Galijasevic, Semira; Krylova, Ksenia; Koenigbauer, Michael J.; Jaeger, Gregory S.; Bushendorf, Jeffery D.; Heeg, Mary Jane; Ochrymowycz, Leo A.; Taschner, Michael J.; Rorabacher, David B.; Dalton Transactions  (2003) 1577–; doi:10.1039/b300602f

data_7012739
_publ_section_title
;
 Chelate ring sequence effects on thermodynamic, kinetic and
 electron-transfer properties of copper(ii/i) systems involving
 macrocyclic ligands with S4 and NS3 donor setsElectronic supplementary
 information (ESI) available: Tables S1--14: tabulations of
 experimental rate constants. See
 http://www.rsc.org/suppdata/dt/b3/b300602f/
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1577
_journal_paper_doi               10.1039/b300602f
_journal_year                    2003
_chemical_formula_sum            'C10 H23 Cl2 Cu N O9 S3'
_chemical_formula_weight         531.91
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 95.1220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7324(8)
_cell_length_b                   10.0394(5)
_cell_length_c                   14.6404(8)
_cell_measurement_reflns_used    5668
_cell_measurement_temperature    295(2)
_cell_volume                     2010.34(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_method       'SMART CCD'
_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  0.014
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12064
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_T_max  0.5486
_exptl_absorpt_correction_T_min  0.5486
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.012(14)
_refine_ls_extinction_coef       0.0000(5)
_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   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3448
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          6.997
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+0.7157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                3299
_reflns_number_total             3448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300602f.txt
_cod_data_source_block           mira
_cod_depositor_comments
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The following automatic conversions were performed:
'_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_sg_symbol_H-M      C2
_cod_database_code               7012739