Dynamic Magnetic Materials Based on the Cationic Coordination Polymer [Cu(btix)2]n2n+ [btix = 1,4-Bis(triazol-1-ylmethyl)benzene]: Tuning the Structural and Magnetic Properties through Anion Exchange
Eugenio Coronado; Mónica Giménez-Marqués; Carlos J. Gómez-García; Guillermo Mínguez Espallargas; Inorganic Chemistry 51 (2012) 12938–12947; doi:10.1021/ic302066e

data_4331191
_publ_section_title
;
 Dynamic Magnetic Materials Based on the Cationic Coordination Polymer
 [Cu(btix)2]n2n+ [btix = 1,4-Bis(triazol-1-ylmethyl)benzene]: Tuning the
 Structural and Magnetic Properties through Anion Exchange
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12938
_journal_page_last               12947
_journal_paper_doi               10.1021/ic302066e
_journal_volume                  51
_journal_year                    2012
_chemical_compound_source        'see text'
_chemical_formula_sum            'C12 H12 Cu N12'
_chemical_formula_weight         387.89
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 78.8847(26)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.4913(10)
_cell_length_b                   4.34232(12)
_cell_length_c                   14.20752(55)
_cell_measurement_temperature    298
_cell_volume                     1482.61(9)
_computing_data_reduction        'DASH (David et al., 2001)'
_computing_publication_material
'enCifer (Cambridge Crystallographic Data Centre, 2004)'
_computing_structure_refinement  'Topas (Coelho, 2003)'
_computing_structure_solution    'DASH (David et al., 2001)'
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54177
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            331
_exptl_absorpt_coefficient_mu    2.329
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             788.0
_pd_char_colour                  green
_pd_char_particle_morphology     'visual estimate, prisms'
_pd_meas_2theta_range_inc        0.014
_pd_meas_2theta_range_max        70.0
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        4786
_pd_meas_scan_method             step
_pd_prep_temperature             298
_pd_proc_ls_background_function
;
Chebyshev polynomial
;
_pd_proc_ls_pref_orient_corr
; 
A spherical harmonics-based preferred orientation correction 
was applied with Topas during the Rietveld refinement.
;
_pd_proc_ls_profile_function
;   
Fundamental parameters with axial divergence correction
;
_pd_proc_ls_prof_R_factor        0.0386
_pd_proc_ls_prof_wR_expected     0.0377
_pd_proc_ls_prof_wR_factor       0.0504
_pd_spec_mounting                '0.7 mm borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.7
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.320
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           sparse
_refine_ls_number_constraints    20
_refine_ls_number_parameters     94
_refine_ls_number_restraints     36
_refine_ls_shift/su_max          0.005
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic302066e_si_002.cif
_cod_data_source_block           6
_cod_original_cell_volume        1482.612(94)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_formula_sum        'C12 H12 Cu N12 '
_cod_database_code               4331191