Cu(HCO2)2(pym) (pym = pyrimidine): Low-Dimensional Magnetic Behavior and Long-Range Ordering in a Quantum-Spin Lattice
J. L. Manson; T. Lancaster; L. C. Chapon; S. J. Blundell; J. A. Schlueter; M. L. Brooks; F. L. Pratt; C. L. Nygren; J. S. Qualls; Inorganic Chemistry 44 (2005) 989–995; doi:10.1021/ic048723x

data_4308564
_publ_contact_author_name        'Dr Manson'
_publ_section_title
;
Cu(HCO2)2(pym) (pym = pyrimidine): Low-Dimensional Magnetic Behavior and
Long-Range Ordering in a Quantum-Spin Lattice
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              989
_journal_page_last               995
_journal_paper_doi               10.1021/ic048723x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         Cu(HCO2)2(N2C4H4)
_chemical_formula_sum            'C6 H6 Cu N2 O4'
_chemical_formula_weight         233.67
_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                 126.076(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4639(8)
_cell_length_b                   7.7209(4)
_cell_length_c                   8.5172(5)
_cell_measurement_temperature    295(2)
_cell_volume                     768.76(8)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SHELXTL'
_computing_molecular_graphics    'ORTEP3 for windows and ATOMS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'BRUKER SMART CCD 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  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2416
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    2.821
_exptl_absorpt_correction_type   faces
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.097(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+0.3214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                827
_reflns_number_total             882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048723xsi20040921_024609.cif
_cod_data_source_block           cuformpym
_cod_original_cell_volume        768.76(7)
_cod_database_code               4308564