Two-Dimensional Heisenberg Antiferromagnets: Syntheses, X-ray Structures, and Magnetic Behavior of [Cu(pz)2](ClO4)2, [Cu(pz)2](BF4)2, and [Cu(pz)2(NO3)](PF6)
F. Matthew Woodward; Pamela J. Gibson; Geoffrey B. Jameson; Christopher P. Landee; Mark M. Turnbull; Roger D. Willett; Inorganic Chemistry 46 (2007) 4256–4266; doi:10.1021/ic0621392

data_4307651
_publ_section_title
;
Two-Dimensional Heisenberg Antiferromagnets: Syntheses, X-ray Structures,
and Magnetic Behavior of [Cu(pz)2](ClO4)2, [Cu(pz)2](BF4)2, and
[Cu(pz)2(NO3)](PF6)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4256
_journal_page_last               4266
_journal_paper_doi               10.1021/ic0621392
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C8 Cl2 Cu D8 N4 O8'
_chemical_formula_weight         430.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.491(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.045(5)
_cell_length_b                   9.759(3)
_cell_length_c                   9.800(3)
_cell_measurement_temperature    163(2)
_cell_volume                     1334.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.466
_diffrn_measured_fraction_theta_max 0.466
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8026
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    2.089
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+6.1052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                1352
_reflns_number_total             1379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0621392-file001.cif
_cod_data_source_block           cpl2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+6.1052P] 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^)+(0.0461P)^2^+6.1052P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1334.6(8)
_cod_database_code               4307651