Poly[tris(μ-2-aminobenzene-1,4-dicarboxylato)tetrakis(<i>N</i>,<i>N</i>-dimethylformamide)diyttrium(III)]
Kandiah, Mathivathani; Wragg, David Stephen; Tilset, Mats; Lillerud, Karl Petter; Acta Crystallographica Section E 67 (2011) m44–m45; doi:10.1107/S1600536810050555

data_2228722
_publ_section_title
;
 Poly[tris(\m-2-aminobenzene-1,4-dicarboxylato)tetrakis(<i>N</i>,<i>N</i>-dimethylformamide)diyttrium(III)]
;
_journal_coeditor_code           HB5707
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m44
_journal_page_last               m45
_journal_paper_doi               10.1107/S1600536810050555
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Y2 (C8 H5 N O4)3 (C3 H7 N O)4]'
_chemical_formula_moiety         'C36 H43 N7 O16 Y2'
_chemical_formula_sum            'C36 H43 N7 O16 Y2'
_chemical_formula_weight         1007.59
_chemical_name_systematic
;
Poly[tris(\m-2-aminobenzene-1,4-dicarboxylato)tetrakis(<i>N</i>,<i>N</i>-
dimethylformamide)diyttrium(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                99.359(3)
_cell_angle_beta                 111.301(3)
_cell_angle_gamma                101.265(2)
_cell_formula_units_Z            1
_cell_length_a                   10.525(3)
_cell_length_b                   11.034(3)
_cell_length_c                   12.855(3)
_cell_measurement_reflns_used    3097
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.35
_cell_volume                     1318.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2004)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7363
_diffrn_reflns_theta_full        19.69
_diffrn_reflns_theta_max         19.69
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             505
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2345
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0707P)^2^+2.6497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                2111
_reflns_number_total             2345
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5707.cif
_cod_data_source_block           I
_cod_database_code               2228722
_cod_database_fobs_code          2228722