A Novel Water Octamer in Ce(dipic)2(H2O)3·4H2O: Crystallographic, Thermal, and Theoretical Studies
Prasad, T. K.; Rajasekharan, M. V.; Crystal Growth & Design 6 (2006) 488–; doi:10.1021/cg050417m

data_4504661
_publ_section_title
;
 A Novel Water Octamer in Ce(dipic)2(H2O)3&#x00B7;4H2O:&#x2009;
 Crystallographic, Thermal, and Theoretical Studies
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              488
_journal_paper_doi               10.1021/cg050417m
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C14 H12 Ce N2 O11, 4(H2 O)'
_chemical_formula_sum            'C14 H20 Ce N2 O15'
_chemical_formula_weight         596.44
_chemical_name_systematic
;
 Triaquabis{pyridine-2,6-dicarboxylato}cerium(IV)tertahydrate 
;
_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                93.8160(10)
_cell_angle_beta                 107.8430(10)
_cell_angle_gamma                93.6880(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0048(8)
_cell_length_b                   10.4951(8)
_cell_length_c                   10.6453(8)
_cell_measurement_reflns_used    5296
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.45
_cell_volume                     1057.42(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury v. 1.3 (CCDC)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10880
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.232
_exptl_absorpt_correction_T_max  0.547
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS absorption correction - V2.10'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4140
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0173
_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^)+(0.0238P)^2^+0.6403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                4105
_reflns_number_total             4140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050417msi20050814_110540.cif
_cod_data_source_block           mvr27_m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504661