[Ca(dipicH2)(OH2)3][Ce(dipic)3].5H2O: A One-Dimensional Coordination Polymer with Alternating CeN3O6 and CaNO7 Polyhedra (dipicH2 = Pyridine-2,6-dicarboxylic Acid)
G. Swarnabala; M. V. Rajasekharan; Inorganic Chemistry 37 (1998) 1483–1485; doi:10.1021/ic971261l

data_4322734
_publ_section_title
;
 [Ca(dipicH2)(OH2)3][Ce(dipic)3].5H2O: A One-Dimensional Coordination
 Polymer with Alternating CeN3O6 and CaNO7 Polyhedra (dipicH2 =
 Pyridine-2,6-dicarboxylic Acid)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1483
_journal_page_last               1485
_journal_paper_doi               10.1021/ic971261l
_journal_volume                  37
_journal_year                    1998
_chemical_formula_analytical     'C28 H30 Ca Ce N4 O24'
_chemical_formula_structural     '[Ca(dipicH2)(OH2)3][Ce(dipic)3].5H2O'
_chemical_formula_sum            'C28 H30 Ca Ce N4 O24'
_chemical_formula_weight         986.76
_chemical_name_systematic
; 
(Pyridine-2,6-dicarboxylic acid)triaquocalcium(II) tris(pyridine-
2,6-dicarboxylato)cerate(IV) pentahydrate 
;
_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
_cell_angle_alpha                95.63(2)
_cell_angle_beta                 103.73(2)
_cell_angle_gamma                113.83(2)
_cell_formula_units_Z            2
_cell_length_a                   11.234(2)
_cell_length_b                   12.719(4)
_cell_length_c                   16.142(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.94
_cell_measurement_theta_min      10.11
_cell_volume                     2000.1(10)
_computing_cell_refinement       'CAD-4 system'
_computing_data_collection       'CAD-4 system'
_computing_data_reduction        'CAD-4 system'
_computing_molecular_graphics    ORTEP
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       omega-2theta
_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  0.0087
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7411
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   'empirical (psi-scan)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.702
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.117
_refine_ls_goodness_of_fit_obs   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         6924
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.124
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_obs          0.0376
_refine_ls_shift/esd_max         -0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+4.1342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1225
_refine_ls_wR_factor_obs         0.1196
_reflns_number_observed          6637
_reflns_number_total             7021
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971261l.cif
_cod_data_source_block           ca5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (18 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (82
times).

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+4.1342P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+4.1342P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2000.1(8)
_cod_database_code               4322734