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_4306980
_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 H8 Cu N4.5 O4 Tl0.5'
_chemical_formula_weight         402.92
_chemical_name_systematic
;
catena-tetrakis(N,N'-pyrimidin-2-olate)-biscopper(ii)-tallium nitrate-
-methanol solvate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_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            8
_cell_length_a                   19.044(2)
_cell_length_b                   11.0370(10)
_cell_length_c                   11.451(3)
_cell_measurement_temperature    298(2)
_cell_volume                     2406.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2221
_diffrn_reflns_theta_full        24.94
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    8.493
_exptl_crystal_density_diffrn    2.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_refine_diff_density_max         1.744
_refine_diff_density_min         -2.458
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2221
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+29.2817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                1524
_reflns_number_total             2221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061384isi20060725_091036_3.cif
_cod_data_source_block           TlNO3@1L
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_formula_sum        'C8.50 H8 Cu N4.50 O4 Tl0.50'
_cod_database_code               4306980