1,10-Phenanthrolin-1-ium nitrate‒aquabis(4-hydroxybenzoato-κ^2^<i>O</i>,<i>O</i>')(nitrato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')erbium(III)‒1,10-phenanthroline‒water (1/1/0.5/2)
Shen, Fwu Ming; Lush, Shie Fu; Acta Crystallographica Section E 67 (2011) m86–m87; doi:10.1107/S1600536810051767

data_2228913
_publ_section_title
;
 1,10-Phenanthrolin-1-ium
 nitrate--aquabis(4-hydroxybenzoato-\k^2^<i>O</i>,<i>O</i>')(nitrato-\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')erbium(III)--1,10-phenanthroline--water
 (1/1/0.5/2)
;
_journal_coeditor_code           XU5103
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m86
_journal_page_last               m87
_journal_paper_doi               10.1107/S1600536810051767
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
;
C12 H9 N2 +, N O3 -, [Er (C7 H5 O3)2 (N O3) (C12 H8 N2) (H2 O)], 0.5C12 H8 N2,
2H2 O
;
_chemical_formula_moiety
'C12 H9 N2 +, N O3 -, C26 H20 Er N3 O10, 0.5(C12 H8 N2), 2(H2 O)'
_chemical_formula_sum            'C44 H37 Er N7 O15'
_chemical_formula_weight         1071.07
_chemical_name_systematic
;
1,10-Phenanthrolin-1-ium nitrate--
aquabis(4-hydroxybenzoato-\k^2^<i>O</i>,<i>O</i>')(nitrato-
\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')erbium(III)--\1,10-phenanthroline--water (1/1/0.5/2)
;
_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
_cell_angle_alpha                77.108(2)
_cell_angle_beta                 84.790(2)
_cell_angle_gamma                67.250(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9464(2)
_cell_length_b                   11.3682(3)
_cell_length_c                   19.2638(5)
_cell_measurement_reflns_used    12670
_cell_measurement_temperature    97
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      2.44
_cell_volume                     2154.95(10)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      97
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD'
_diffrn_measurement_method       \w
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16237
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    2.028
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.475
_refine_diff_density_min         -1.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         7710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0656P)^2^+2.9468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                6632
_reflns_number_total             7710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5103.cif
_cod_data_source_block           I
_cod_database_code               2228913
_cod_database_fobs_code          2228913