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_4307652
_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 H8 Cl0.25 Cu F6 N5 O3 P'
_chemical_formula_weight         439.57
_chemical_name_systematic
; 
 Bis(pyrazine)nitratocopper(II) hexafluorophosphate 
;
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_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                   9.7093(11)
_cell_length_b                   9.7093(11)
_cell_length_c                   14.005(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.13
_cell_measurement_theta_min      5.11
_cell_volume                     1320.3(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            623
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        2.17
_diffrn_standards_interval_count 297
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.927
_exptl_absorpt_correction_T_max  0.4118
_exptl_absorpt_correction_T_min  0.3031
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_description       block
_exptl_crystal_F_000             869
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .6
_refine_diff_density_max         .727
_refine_diff_density_min         -.437
_refine_diff_density_rms         .109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.153
_refine_ls_goodness_of_fit_obs   1.264
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         340
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.675
_refine_ls_restrained_S_obs      1.815
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_obs          0.0437
_refine_ls_shift/esd_max         1.463
_refine_ls_shift/esd_mean        0.107
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0602P)^2^+11.2197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1134
_refine_ls_wR_factor_obs         0.1089
_reflns_number_observed          281
_reflns_number_total             340
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0621392-file003.cif
_cod_data_source_block           pjg103i
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0602P)^2^+11.2197P] 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^)+( 0.0602P)^2^+11.2197P]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C8 H8 Cl.25 Cu F6 N5 O3 P'
_cod_database_code               4307652