Ferromagnetism in an Extended Three-Dimensional, Diamond-like Copper(II) Network: A New Copper(II)/1-Hydroxybenzotriazolato Complex Exhibiting Soft-Magnet Properties and Two Transitions at 6.4 and 4.4 K
Vassilis Tangoulis; Catherine P. Raptopoulou; Vassilis Psycharis; Aris Terzis; Konstantina Skorda; Spyros P. Perlepes; Olivier Cador; Olivier Kahn; Evangelos G. Bakalbassis; Inorganic Chemistry 39 (2000) 2522–2529; doi:10.1021/ic991149i

data_4321027
_publ_section_title
;
 Ferromagnetism in an Extended Three-Dimensional, Diamond-like Copper(II)
 Network: A New Copper(II)/1-Hydroxybenzotriazolato Complex Exhibiting
 Soft-Magnet Properties and Two Transitions at 6.4 and 4.4 K
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2522
_journal_page_last               2529
_journal_paper_doi               10.1021/ic991149i
_journal_volume                  39
_journal_year                    2000
_chemical_formula_analytical     '[Cu(btaO)2(MeOH)]n'
_chemical_formula_structural     '[Cu(C6H4N3O)2(CH3OH)]n'
_chemical_formula_sum            'C13 H12 Cu N6 O3'
_chemical_formula_weight         363.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.915(1)
_cell_length_b                   9.915(1)
_cell_length_c                   14.715(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      23
_cell_measurement_theta_min      11
_cell_volume                     1446.6(3)
_computing_cell_refinement
'Program LEAST (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_data_collection
'Program COLLECT (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'P21 Nicolet upgraded by Crystal Logic'
_diffrn_measurement_method       'theta-2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2285
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            green-brown
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      1.65
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.895
_refine_ls_goodness_of_fit_obs   0.848
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_restrained_S_obs      0.848
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_obs          0.0232
_refine_ls_shift/esd_max         -0.584
_refine_ls_shift/esd_mean        0.086
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.4371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0706
_refine_ls_wR_factor_obs         0.0634
_reflns_number_observed          1603
_reflns_number_total             1745
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991149i.cif
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.4371P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.4371P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321027