Cerium(IV)-Lanthanide(III)-Pyridine-2,6-dicarboxylic Acid System: Coordination Salts, Chains, and Rings
T. K. Prasad; M. V. Rajasekharan; Inorganic Chemistry 48 (2009) 11543–11550; doi:10.1021/ic901066v

data_4303815
_publ_contact_author_address
;School of Chemistry,
University of Hyderabad,
Hyderabad-500046,
India.
;
_publ_contact_author_email       mvrsc@uohyd.ernet.in
_publ_contact_author_fax         +91-40-2301-2460
_publ_contact_author_name        'Rajasekharan, M. V.'
_publ_contact_author_phone       +91-40-2313-4857
_publ_section_title
;
Cerium(IV)-Lanthanide(III)-Pyridine-2,6-dicarboxylic Acid System:
Coordination Salts, Chains, and Rings
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11543
_journal_page_last               11550
_journal_paper_doi               10.1021/ic901066v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C84 H56 Ce4 Eu2 N12 O58, 26(H2 O)'
_chemical_formula_sum            'C84 H108 Ce4 Eu2 N12 O84'
_chemical_formula_weight         3494.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.059(10)
_cell_angle_beta                 65.66(3)
_cell_angle_gamma                87.689(6)
_cell_formula_units_Z            1
_cell_length_a                   14.238(6)
_cell_length_b                   15.912(6)
_cell_length_c                   17.257(5)
_cell_measurement_reflns_used    7355
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.33
_cell_volume                     3156(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34696
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    2.509
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1726
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.609
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         14352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                10563
_reflns_number_total             14352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901066v_si_002_16.cif
_cod_data_source_block           15
_cod_database_code               4303815