Structural and Magnetic Properties of Layered Copper(II) Coordination Polymers Intercalating s and f Metal Ions
Jorge A. R. Navarro; Elisa Barea; Juan M. Salas; Norberto Masciocchi; Simona Galli; Angelo Sironi; Inorganic Chemistry 46 (2007) 2988–2997; doi:10.1021/ic061384i

data_4306978
_publ_section_title
;
Structural and Magnetic Properties of Layered Copper(II) Coordination
Polymers Intercalating s and f Metal Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2988
_journal_page_last               2997
_journal_paper_doi               10.1021/ic061384i
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C8.5 H9 Cu K0.5 N4.5 O4.5'
_chemical_formula_weight         329.29
_chemical_name_systematic
;
catena-tetrakis(N,N'-pyrimidin-2-olate)-biscopper(ii)-potassium nitrate-
-hydrate-methanol solvate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 110.72(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.177(7)
_cell_length_b                   11.416(12)
_cell_length_c                   11.033(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1198.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2336
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    2.016
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_refine_diff_density_max         2.818
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.0042(19)
_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   1.211
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2208
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+15.3452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2199
_reflns_number_gt                1860
_reflns_number_total             2208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061384isi20060725_091036_1.cif
_cod_data_source_block           KNO3@1L
_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 
;
_cod_original_cell_volume        1198.9(15)
_cod_original_formula_sum        'C8.50 H9 Cu K0.50 N4.50 O4.50'
_cod_database_code               4306978