Poly[[tetraaquatetrakis[μ~3~-5-(pyridine-4-carboxamido)isophthalato]cobalt(II)digadolinium(III)] tetrahydrate]
Deng, Yi-Fang; Chen, Man-Sheng; Zhang, Chun-Hua; Kuang, Dai-Zhi; Acta Crystallographica Section E 67 (2011) m1431–m1432; doi:10.1107/S1600536811038074

data_2232115
_publ_section_title
;
 Poly[[tetraaquatetrakis[\m~3~-5-(pyridine-4-carboxamido)isophthalato]cobalt(II)digadolinium(III)]
 tetrahydrate]
;
_journal_coeditor_code           XU5327
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1431
_journal_page_last               m1432
_journal_paper_doi               10.1107/S1600536811038074
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co Gd2 (C14 H8 N2 O5)4 (H2 O)4], 4H2 O'
_chemical_formula_moiety         'C56 H40 Co Gd2 N8 O24, 4(H2 O)'
_chemical_formula_sum            'C56 H48 Co Gd2 N8 O28'
_chemical_formula_weight         1654.45
_chemical_name_systematic
;
Poly[[tetraaquatetrakis[\m~3~-5-(pyridine-4-
carboxamido)isophthalato]cobalt(II)digadolinium(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                79.123(2)
_cell_angle_beta                 78.844(3)
_cell_angle_gamma                86.317(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1457(14)
_cell_length_b                   10.8728(15)
_cell_length_c                   13.7552(19)
_cell_measurement_reflns_used    5652
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.66
_cell_volume                     1461.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_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            7307
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    2.624
_exptl_absorpt_correction_T_max  0.7793
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             819
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.877
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5053
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0217P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                4462
_reflns_number_total             5053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5327.cif
_cod_data_source_block           I
_cod_database_code               2232115
_cod_database_fobs_code          2232115