<i>catena</i>-Poly[[diaqua(isonicotinato-κ^2^<i>O</i>,<i>O</i>')gadolinium(III)]-di-μ-isonicotinato-κ^4^<i>O</i>:<i>O</i>']
Chen, Feng-Ying; Wu, Wang-Ting; Liu, Feng; Yao, Li; He, Shui-Yang; Acta Crystallographica Section E 63 (2007) m2151–m2152; doi:10.1107/S160053680703320X

data_2214887
_publ_section_title
<i>catena</i>-Poly[[diaqua(isonicotinato-\k^2^<i>O</i>,<i>O</i>')gadolinium(III)]-di-\m-isonicotinato-\k^4^<i>O</i>:<i>O</i>']
_journal_coeditor_code           WM2123
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2151
_journal_page_last               m2152
_journal_paper_doi               10.1107/S160053680703320X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Gd (C6 H4 N O2)3 (H2 O)2]'
_chemical_formula_moiety         'C18 H16 Gd N3 O8'
_chemical_formula_sum            'C18 H16 Gd N3 O8'
_chemical_formula_weight         559.59
_chemical_name_systematic
;
catena-Poly[[diaqua(isonicotinato-\k^2^O,O')gadolinium(III)]-di-\m-
isonicotinato-\k^4^O:O']
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.3130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4786(6)
_cell_length_b                   18.9589(11)
_cell_length_c                   10.7557(6)
_cell_measurement_reflns_used    3435
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.15
_cell_volume                     1931.3(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9640
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.487
_exptl_absorpt_correction_T_max  0.404
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.616
_refine_ls_extinction_coef       0.00020(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3435
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.015P)^2^+1.4397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0443
_reflns_number_gt                3102
_reflns_number_total             3435
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2123.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214887
_cod_database_fobs_code          2214887