Polymeric networks of copper(II) using succinate and aromatic N-N donor ligands: synthesis, crystal structure, magnetic behaviour and the effect of weak interactions on their crystal packing.
Ghoshal, Debajyoti; Maji, Tapas Kumar; Mostafa, Golam; Sain, Saugata; Lu, Tian-Huey; Ribas, Joan; Zangrando, Ennio; Chaudhuri, Nirmalendu Ray; Dalton transactions (Cambridge, England : 2003)  (2004) 1687–1695; doi:10.1039/b401738b

data_7014124
_publ_section_title
;
 Polymeric networks of copper(II) using succinate and aromatic N-N
 donor ligands: synthesis, crystal structure, magnetic behaviour and
 the effect of weak interactions on their crystal packing.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1687
_journal_page_last               1695
_journal_paper_doi               10.1039/b401738b
_journal_year                    2004
_chemical_formula_sum            'C12 H12 Cu N3 O6'
_chemical_formula_weight         357.79
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                72.079(2)
_cell_angle_beta                 73.176(2)
_cell_angle_gamma                74.6290(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0641(6)
_cell_length_b                   9.8410(8)
_cell_length_c                   10.4885(9)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    293(2)
_cell_volume                     651.55(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7029
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.713
_exptl_absorpt_correction_T_max  .9375
_exptl_absorpt_correction_T_min  .8230
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelopiped
_exptl_crystal_F_000             364
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.423
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0769P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                2507
_reflns_number_total             3116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401738b.txt
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        651.55(9)
_cod_database_code               7014124