New Magnetic Copper(II) Coordination Polymers with the Polynitrile Ligand (C[C(CN)2]3)2- and N-Donor Co-ligands
Smaïl Triki; Franck Thétiot; Fanny Vandevelde; Jean Sala-Pala; Carlos J. Gómez-García; Inorganic Chemistry 44 (2005) 4086–4093; doi:10.1021/ic050235h

data_4308935
_publ_contact_author_address
;
UMR CNRS 6521, Universite de Bretagne Occidentale, 
BP 809, 29285 Brest Cedex (France).
;
_publ_contact_author_email       triki@univ-brest.fr
_publ_contact_author_fax         33298017001
_publ_contact_author_name
;
Smail TRIKI 
;
_publ_contact_author_phone       33298016146
_publ_section_title
;
New Magnetic Copper(II) Coordination Polymers with the Polynitrile Ligand
(C[C(CN)2]3)2- and N-Donor Co-ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4086
_journal_page_last               4093
_journal_paper_doi               10.1021/ic050235h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         C16H22N10OCu
_chemical_formula_sum            'C16 H22 Cu N10 O'
_chemical_formula_weight         433.96
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.11(2)
_cell_angle_beta                 66.83(2)
_cell_angle_gamma                77.32(2)
_cell_formula_units_Z            2
_cell_length_a                   9.891(2)
_cell_length_b                   9.955(2)
_cell_length_c                   11.608(2)
_cell_measurement_temperature    288
_cell_volume                     998.2(4)
_computing_cell_refinement       'CRYSALIS-RED 170 (Oxford-Diffraction, 2002)'
_computing_data_collection
' CRYSALIS-CCD 170 (Oxford-Diffraction, 2002)'
_computing_data_reduction
' CRYSALIS-RED 170 (Oxford-Diffraction, 2002)'
_computing_molecular_graphics
'C. K. Johnson, ORTEP, Rep. ONL-3794, Delft, Netherlands (1985)'
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      288
_diffrn_measurement_device_type  'Xcalibur 2 Oxford diffraction'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10288
_diffrn_reflns_theta_max         31.71
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            mauve
_exptl_crystal_density_diffrn    1.44
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.173
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.121
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    refxyz_U=1.3_x_bonding_atom
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     256
_refine_ls_number_reflns         1242
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.138
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0016 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.072
_refine_ls_wR_factor_ref         0.030
_reflns_number_gt                1242
_reflns_number_total             6040
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ic050235hsi20050215_052952_1.cif
_cod_data_source_block           (Cu(tn)2(C10N6)).2H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 29 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0016
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0016 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        998.2(3)
_cod_original_formula_sum        C16H22N10OCu
_cod_database_code               4308935