Crystal structures of two erbium(III) complexes with 4-aminobenzoic acid and 4-chloro-3-nitrobenzoic acid
Smith, Graham; Lynch, Daniel E.; Acta Crystallographica Section E 71 (2015) 1457–1461; doi:10.1107/S2056989015020319

data_2241277
_publ_section_title
;
 Crystal structures of two erbium(III) complexes with 4-aminobenzoic acid
 and 4-chloro-3-nitrobenzoic acid
;
_journal_coeditor_code           WM5228
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1457
_journal_page_last               1461
_journal_paper_doi               10.1107/S2056989015020319
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Er2 (C7 H3 Cl N O4)6 (C2 H6 O S)2]'
_chemical_formula_moiety         'C46 H30 Cl6 Er2 N6 O26 S2'
_chemical_formula_sum            'C46 H30 Cl6 Er2 N6 O26 S2'
_chemical_formula_weight         1694.10
_chemical_name_common
'erbium 4-chloro-3-nitrobenzoate dimethyl sulfoxide'
_chemical_name_systematic
'Poly[hexakis(\m~2~-4-chloro-3-nitrobenzoato-\k^2^<i>O</i>:<i>O</i>')bis(dimethyl sulfoxide-\k<i>O</i>)dierbium(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                111.443(6)
_cell_angle_beta                 98.063(4)
_cell_angle_gamma                96.684(4)
_cell_formula_units_Z            1
_cell_length_a                   8.2408(3)
_cell_length_b                   12.4040(8)
_cell_length_c                   15.3409(10)
_cell_measurement_reflns_used    4326
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.76
_cell_measurement_theta_min      3.62
_cell_volume                     1421.04(16)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD-detector'
_diffrn_measurement_method       '\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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10041
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.381
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         6.830
_refine_diff_density_min         -2.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0666
_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^)+(0.1243P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1813
_reflns_number_gt                4814
_reflns_number_total             5566
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5228sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        1421.04(14)
_cod_database_code               2241277
_cod_database_fobs_code 2241277