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_2241276
_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 H6 N O2)6 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C42 H44 Er2 N6 O16, 2(H2 O)'
_chemical_formula_sum            'C42 H48 Er2 N6 O18'
_chemical_formula_weight         1259.38
_chemical_name_common            'erbium(III) 4-aminobenzoate trihydrate'
_chemical_name_systematic
'Bis(\m~2~-4-aminobenzoato-\k^2^<i>O</i>:<i>O</i>')bis[bis(4-aminobenzoato-\k^2^<i>O</i>,<i>O</i>')diaquaerbium(III)] dihydrate'
_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                89.015(4)
_cell_angle_beta                 72.105(5)
_cell_angle_gamma                74.814(5)
_cell_formula_units_Z            1
_cell_length_a                   9.0332(5)
_cell_length_b                   10.9363(6)
_cell_length_c                   12.6194(6)
_cell_measurement_reflns_used    3598
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      3.55
_cell_volume                     1142.21(11)
_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
;
SIR92 (Altomare <i>et al.</i>, 1993)
;
_diffrn_ambient_temperature      200.0(10)
_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         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7274
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         3.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.731
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.710
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4480
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0110P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                4137
_reflns_number_total             4480
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5228sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1142.21(10)
_cod_database_code               2241276
_cod_database_fobs_code          2241276