Poly[[tetraaquatetrakis[μ~3~-5-(pyridine-4-carboxamido)isophthalato]cobalt(II)dierbium(III)] tetrahydrate]
Deng, Yi-Fang; Chen, Man-Sheng; Zhang, Chun-Hua; Tan, Xiong-Wen; Acta Crystallographica Section E 67 (2011) m1478–m1479; doi:10.1107/S1600536811039948

data_2232493
_publ_section_title
;
 Poly[[tetraaquatetrakis[\m~3~-5-(pyridine-4-carboxamido)isophthalato]cobalt(II)dierbium(III)]
 tetrahydrate]
;
_journal_coeditor_code           WM2536
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1478
_journal_page_last               m1479
_journal_paper_doi               10.1107/S1600536811039948
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co Er2 (C14 H8 N2 O5)4 (H2 O)4], 4H2 O'
_chemical_formula_sum            'C56 H48 Co Er2 N8 O28'
_chemical_formula_weight         1674.47
_chemical_name_systematic
;
Poly[[tetraaquatetrakis[\m~3~-5-(pyridine-4-
carboxamido)isophthalato]cobalt(II)dierbium(III)] tetrahydrate]
;
_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                79.1740(10)
_cell_angle_beta                 78.771(2)
_cell_angle_gamma                86.355(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0816(9)
_cell_length_b                   10.7844(10)
_cell_length_c                   13.7316(12)
_cell_measurement_reflns_used    5230
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.32
_cell_volume                     1437.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0960
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7172
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.279
_exptl_absorpt_correction_T_max  0.7351
_exptl_absorpt_correction_T_min  0.5600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             827
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.515
_refine_diff_density_min         -2.987
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1058P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                4649
_reflns_number_total             4979
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2536.cif
_cod_data_source_block           I
_cod_database_code               2232493
_cod_database_fobs_code          2232493