Poly[[diaqua[μ~2~-3-carboxy-5-(pyridine-4-carboxamido)benzoato][μ~4~-5-(pyridine-4-carboxamido)isophthalato]cerium(III)] monohydrate]
Deng, Yi-Fang; Nie, Xue; Acta Crystallographica Section E 68 (2012) m530–; doi:10.1107/S1600536812013402

data_2234841
_publ_section_title
;
 Poly[[diaqua[\m~2~-3-carboxy-5-(pyridine-4-carboxamido)benzoato][\m~4~-5-(pyridine-4-carboxamido)isophthalato]cerium(III)]
 monohydrate]
;
_journal_coeditor_code           XU5485
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m530
_journal_paper_doi               10.1107/S1600536812013402
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Ce (C14 H9 N2 O5) (C14 H8 N2 O5) (H2 O)2], H2 O'
_chemical_formula_moiety         'C28 H21 Ce N4 O12, H2 O'
_chemical_formula_sum            'C28 H23 Ce N4 O13'
_chemical_formula_weight         763.62
_chemical_name_systematic
;
Poly[[diaqua[\m~2~-3-carboxy-5-(pyridine-4-carboxamido)benzoato][\m~4~-
5-(pyridine-4-carboxamido)isophthalato]cerium(III)] monohydrate]
;
_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                81.4430(10)
_cell_angle_beta                 78.753(2)
_cell_angle_gamma                64.166(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6742(8)
_cell_length_b                   10.6187(8)
_cell_length_c                   15.8542(12)
_cell_measurement_reflns_used    4972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.1
_cell_volume                     1434.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7189
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  0.8783
_exptl_absorpt_correction_T_min  0.7537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         4972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0565P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                4669
_reflns_number_total             4972
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5485.cif
_cod_data_source_block           I
_cod_original_cell_volume        1433.98(19)
_cod_database_code               2234841
_cod_database_fobs_code          2234841