<i>catena</i>-Poly[(μ~2~-3-carboxy-5-nitrobenzoato)(μ~3~-5-nitrobenzene-1,3-dicarboxylato)(1,10-phenanthroline)gadolinium(III)]
Wang, Jun; Fang, Zhi-Li; Acta Crystallographica Section E 66 (2010) m1230–m1231; doi:10.1107/S1600536810035452

data_2228067
_publ_section_title
;
 <i>catena</i>-Poly[(\m~2~-3-carboxy-5-nitrobenzoato)(\m~3~-5-nitrobenzene-1,3-dicarboxylato)(1,10-phenanthroline)gadolinium(III)]
;
_journal_coeditor_code           WM2394
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1230
_journal_page_last               m1231
_journal_paper_doi               10.1107/S1600536810035452
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Gd (C8 H3 N O6) (C8 H4 N O6) (C12 H8 N2)]'
_chemical_formula_moiety         'C28 H15 Gd N4 O12'
_chemical_formula_sum            'C28 H15 Gd N4 O12'
_chemical_formula_weight         756.69
_chemical_name_systematic
;
<i>catena</i>-Poly[(\m~2~-3-carboxy-5-nitrobenzoato)(\m~3~-5-nitrobenzene-
1,3-dicarboxylato)(1,10-phenanthroline)gadolinium(III)]
;
_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                70.581(4)
_cell_angle_beta                 85.925(4)
_cell_angle_gamma                76.512(2)
_cell_formula_units_Z            2
_cell_length_a                   10.300(3)
_cell_length_b                   12.030(3)
_cell_length_c                   12.150(3)
_cell_measurement_reflns_used    5111
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.63
_cell_volume                     1380.7(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6896
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.477
_exptl_absorpt_correction_T_max  0.6118
_exptl_absorpt_correction_T_min  0.5438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.511
_refine_diff_density_min         -2.588
_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     407
_refine_ls_number_reflns         4837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0811P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                4259
_reflns_number_total             4860
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2394.cif
_cod_data_source_block           I
_cod_original_cell_volume        1380.6(7)
_cod_database_code               2228067