<i>catena</i>-Poly[[[pentaaquacerium(III)]-μ-pyridine-2,4,6-tricarboxylato-κ^4^<i>N</i>,<i>O</i>^2^,<i>O</i>^6^:<i>O</i>^6'^] tetrahydrate]
Sharif, Shahzad; Khan, Islam Ullah; Zaheer, Samia; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) m624–m625; doi:10.1107/S1600536812015887

data_2234854
_publ_section_title
;
 <i>catena</i>-Poly[[[pentaaquacerium(III)]-\m-pyridine-2,4,6-tricarboxylato-\k^4^<i>N</i>,<i>O</i>^2^,<i>O</i>^6^:<i>O</i>^6'^]
 tetrahydrate]
;
_journal_coeditor_code           XU5510
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m624
_journal_page_last               m625
_journal_paper_doi               10.1107/S1600536812015887
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ce (C8 H2 N O6) (H2 O)5], 4H2 O'
_chemical_formula_moiety         'C8 H12 Ce N O11, 4(H2 O)'
_chemical_formula_sum            'C8 H20 Ce N O15'
_chemical_formula_weight         510.37
_chemical_name_systematic
;
<i>catena</i>-Poly[[[pentaaquacerium(III)]-\m-pyridine-2,4,6-tricarboxylato-
\k^4^<i>N</i>,<i>O</i>^2^,<i>O</i>^6^:<i>O</i>^6'^)] tetrahydrate]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            4
_cell_length_a                   6.8437(3)
_cell_length_b                   13.3207(5)
_cell_length_c                   17.9045(7)
_cell_measurement_reflns_used    7136
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      3.1
_cell_volume                     1632.23(11)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII diffractometer'
_diffrn_measurement_method       '\w 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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19512
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_T_max  0.8938
_exptl_absorpt_correction_T_min  0.5840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.511
_refine_ls_abs_structure_details 'Flack (1983), 1757 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3690
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+6.9973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                3336
_reflns_number_total             3690
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5510.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing the "\" symbol from the _chemical_name_systematic
 data item value.

 Antanas Vaitkus,
 2017-03-29
;
_cod_database_code               2234854
_cod_database_fobs_code          2234854