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_4307653
_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_structural     '[Cu(C4 H4 N2)2] (BF4)2'
_chemical_formula_sum            'C8 H8 B2 Cu F8 N4'
_chemical_formula_weight         397.34
_chemical_name_systematic
;
 Bis(pyrazine)copper(II) tetrafluoroborate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 120.920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.692(2)
_cell_length_b                   9.736(2)
_cell_length_c                   7.916(2)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.918
_cell_measurement_theta_min      10.387
_cell_volume                     640.8(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            544
_diffrn_reflns_theta_max         23.97
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        2.23
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.804
_exptl_absorpt_correction_T_max  .567
_exptl_absorpt_correction_T_min  .531
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_description       'long rectangle'
_exptl_crystal_F_000             390
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .5
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.229
_refine_ls_goodness_of_fit_obs   1.268
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         534
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.222
_refine_ls_restrained_S_obs      1.260
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_obs          0.0370
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+1.5628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0967
_refine_ls_wR_factor_obs         0.0952
_reflns_number_observed          492
_reflns_number_total             534
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0621392-file004.cif
_cod_data_source_block           cui6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0479P)^2^+1.5628P] 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^)+(0.0479P)^2^+1.5628P] 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        640.8(2)
_cod_database_code               4307653