Synthesis, crystal structure and magneto-structural correlation of two bi-bridging 1D copper(ii) chainsElectronic supplementary information (ESI) available: magnetization curve for 1 between 0 and 5 K and an EPR spectrum for 1. See http://www.rsc.org/suppdata/dt/b2/b204728b/
Mukherjee, Partha Sarathi; Konar, Sanjit; Zangrando, Ennio; Diaz, Carmen; Ribas, Joan; Ray Chaudhuri*, Nirmalendu; Journal of the Chemical Society, Dalton Transactions  (2002) 3471–; doi:10.1039/b204728b

data_7702836
_publ_section_title
;
 Synthesis, crystal structure and magneto-structural correlation of two
 bi-bridging 1D copper(ii) chainsElectronic supplementary information
 (ESI) available: magnetization curve for 1 between 0 and 5 K and an EPR
 spectrum for 1. See http://www.rsc.org/suppdata/dt/b2/b204728b/
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3471
_journal_paper_doi               10.1039/b204728b
_journal_year                    2002
_chemical_formula_moiety
'(C2 O4 2-) 2(C6 H14 N2 Cu 2+) 0.5(C4 O4 2-) (Cl O4 1-) 0.25(O H2)'
_chemical_formula_sum            'C16 H28.5 Cl Cu2 N4 O10.25'
_chemical_formula_weight         603.46
_chemical_name_systematic
;
catena-oxalate-bis[1-(aminoethyl)pyrrolidine-copper(II)]-
0.5(squarate) perchlorate hydrated
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.85(3)
_cell_angle_beta                 91.23(3)
_cell_angle_gamma                82.25(3)
_cell_formula_units_Z            2
_cell_length_a                   6.081(3)
_cell_length_b                   13.402(4)
_cell_length_c                   16.185(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1188.3(8)
_computing_cell_refinement       'Mosflm (Acta Cryst. D50, 760, 1994)'
_computing_data_collection       'Nonius xpress'
_computing_data_reduction        'Mosflm (Acta Cryst. D50, 760, 1994)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.64.02 (Farrugia, 1999)'
_computing_structure_refinement  'Shelxl-97 (Sheldrick, 1997)'
_computing_structure_solution    'Shelxs-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0826
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8216
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.961
_exptl_absorpt_correction_T_max  1.0512
_exptl_absorpt_correction_T_min  0.6659
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             619
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.639
_refine_diff_density_rms         '0.098 END'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5046
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+1.2165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                3143
_reflns_number_total             5046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204728b.txt
_cod_data_source_block           complex-1
_cod_original_formula_sum        'C16 H28.50 Cl Cu2 N4 O10.25'
_cod_database_code               7702836