A one-dimensional coordination polymer with alternating CeN~3~O~6~ and SrNO~7~ polyhedra
Sunkari Sailaja; M. V. Rajasekharan; Acta Crystallographica Section E 57 (2001) m341–m343; doi:10.1107/S1600536801010741

data_2200435
_publ_section_title
;
 A one-dimensional coordination polymer with alternating CeN~3~O~6~ and
 SrNO~7~ polyhedra
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m341
_journal_page_last               m343
_journal_paper_doi               10.1107/S1600536801010741
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Sr (C7 H5 N O4) (H2 O)3] [Ce (C7 H3 N O4)3], 6H2 O'
_chemical_formula_moiety
'C7 H11 N1 O7 Sr1 2+, C21 H9 Ce1 N3 O12 2-, 6H2 O1'
_chemical_formula_sum            'C28 H32 Ce N4 O25 Sr'
_chemical_formula_weight         1052.32
_chemical_name_common
;
(Pyridine-2,6-dicarboxylic acid)triaquastrontium(II) tris(pyridine-2,6-
dicarboxylato)Ce(IV) hexahydrate
;
_chemical_name_systematic
;
(Pyridine-2,6-dicarboxylic acid)triaquastrontium(II) tris(pyridine-2,6-
dicarboxylato)Ce(IV) hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.032(17)
_cell_angle_beta                 103.54(2)
_cell_angle_gamma                113.191(16)
_cell_formula_units_Z            2
_cell_length_a                   11.206(4)
_cell_length_b                   12.811(2)
_cell_length_c                   16.208(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.01
_cell_measurement_theta_min      14.96
_cell_volume                     2028.1(10)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'Xtal3.4 (Hall et. al., 1995)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .970
_diffrn_measured_fraction_theta_max .970
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .020
_diffrn_reflns_av_sigmaI/netI    .049
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7320
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.518
_exptl_absorpt_correction_T_max  .900
_exptl_absorpt_correction_T_min  .575
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.67
_refine_diff_density_min         -3.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          .094
_refine_ls_R_factor_gt           .067
_refine_ls_shift/su_max          .026
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1388P)^2^+0.5844P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .197
_reflns_number_gt                5483
_reflns_number_total             7217
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6024.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2028.0(9)
_cod_database_code               2200435
_cod_database_fobs_code          2200435