Carbonate binding to copper(ii) in solution: mixed-ligand complex formation and its application to the isolation and separation of the three isomers of [Cu(bpp)(H2O)][ClO4]2 [bpp = 2,6-bis(pyrrolidin-2-yl)pyridine]
Bernauer, Klaus; Cabort, Amel; Guicher, Nathalie; Stoeckli-Evans, Helen; Süss-Fink, Georg; Journal of the Chemical Society, Dalton Transactions  (2002) 2069–; doi:10.1039/b111501b

data_7011432
_publ_section_title
;
 Carbonate binding to copper(ii) in solution: mixed-ligand complex
 formation and its application to the isolation and separation of the
 three isomers of [Cu(bpp)(H2O)][ClO4]2 [bpp =
 2,6-bis(pyrrolidin-2-yl)pyridine]
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2069
_journal_paper_doi               10.1039/b111501b
_journal_year                    2002
_chemical_formula_sum            'C13 H25 Cl2 N3 O10'
_chemical_formula_weight         454.26
_chemical_name_systematic
; 
bis(pyrrolidin-2-yl)-2,6-pyridine
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 91.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.313(6)
_cell_length_b                   11.416(4)
_cell_length_c                   12.481(5)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      11.50
_cell_measurement_theta_min      10.00
_cell_volume                     2038.9(14)
_computing_cell_refinement       'STADI4 (Stoe & Cie GmbH, Darmstadt, 1997)'
_computing_data_collection       'STADI4 (Stoe & Cie GmbH, Darmstadt, 1997)'
_computing_data_reduction        'X-RED (Stoe & Cie GmbH, Darmstadt, 1997)'
_computing_molecular_graphics    'PLATON/PLUTON (Spek, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE AED2 4-circle diffractometer'
_diffrn_measurement_method       2\q/\w
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4231
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0019(8)
_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   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0767P)^2^+4.7077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                1577
_reflns_number_total             2001
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b111501b.txt
_cod_data_source_block           CCDC175425
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7011432