1,2,4,5-Benzene-tetra-carboxylic acid: a versatile ligand for high dimensional lanthanide-based coordination polymers
Luo, Yun; Bernot, Kevin; Calvez, Guillaume; Freslon, Stéphane; Daiguebonne, Carole; Guillou, Olivier; Kerbellec, Nicolas; Roisnel, Thierry; CrystEngComm 15 (2013) 1882–; doi:10.1039/c2ce26940f

data_7209237
_publ_section_title
;
 1,2,4,5-Benzene-tetra-carboxylic acid: a versatile ligand for high
 dimensional lanthanide-based coordination polymers
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1882
_journal_paper_doi               10.1039/c2ce26940f
_journal_volume                  15
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C15 H26 Er2 O23.5'
_chemical_formula_sum            'C15 H26 Er2 O23.5'
_chemical_formula_weight         916.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-11-22T13:51:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.5950(10)
_cell_angle_beta                 99.6200(10)
_cell_angle_gamma                108.8430(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4135(2)
_cell_length_b                   10.5541(2)
_cell_length_c                   14.0372(4)
_cell_measurement_reflns_used    13261
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.032
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     1398.72(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18410
_diffrn_reflns_theta_full        32.04
_diffrn_reflns_theta_max         32.04
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    6.056
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_correction_T_min  0.105
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
'P. Coppens in Crystallographic Computing ed F.R. Ahmed, S.R. Hall and C.P. Huber,
Copenhagen, Munksgaard, (1970) pp 255-270'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.97
_refine_diff_density_min         -3.51
_refine_diff_density_rms         0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         9635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+6.7749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                8099
_reflns_number_total             9635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26940f.txt
_cod_data_source_block           job
_cod_original_cell_volume        1398.72(5)
_cod_original_formula_sum        'C15 H26 Er2 O23.50'
_cod_database_code               7209237