Characterization of the Crystal and Magnetic Structures of the Mixed-Anion Coordination Polymer Cu(HCO2)(NO3)(pyz) {pyz = Pyrazine} by X-ray Diffraction, ac Magnetic Susceptibility, dc Magnetization, Muon-Spin Relaxation, and Spin Dimer Analysis
J. L. Manson; T. Lancaster; J. A. Schlueter; S. J. Blundell; M. L. Brooks; F. L. Pratt; C. L. Nygren; H.-J. Koo; D. Dai; M.-H. Whangbo; Inorganic Chemistry 46 (2007) 213–220; doi:10.1021/ic061590q

data_4307089
_publ_section_title
;
Characterization of the Crystal and Magnetic Structures of the Mixed-Anion
Coordination Polymer Cu(HCO2)(NO3)(pyz) {pyz = Pyrazine} by X-ray
Diffraction, ac Magnetic Susceptibility, dc Magnetization, Muon-Spin
Relaxation, and Spin Dimer Analysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              213
_journal_page_last               220
_journal_paper_doi               10.1021/ic061590q
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C5 H5 Cu N3 O5'
_chemical_formula_weight         250.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7001(17)
_cell_length_b                   6.7769(15)
_cell_length_c                   14.851(3)
_cell_measurement_temperature    173(2)
_cell_volume                     775.0(3)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'BRUKER SMART 1000 CCD X-ray diffractometer'
_diffrn_measurement_method       'omega 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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5040
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    2.819
_exptl_absorpt_correction_type   FACES
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.4417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                932
_reflns_number_total             1014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061590qsi20060822_063936.cif
_cod_data_source_block           test3m
_cod_database_code               4307089