Bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')tris(nitrato-κ^2^<i>O</i>,<i>O</i>')erbium(III)
Yang, Hua; Acta Crystallographica Section E 68 (2012) m577–; doi:10.1107/S1600536812014031

data_2234556
_publ_section_title
;
 Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')tris(nitrato-\k^2^<i>O</i>,<i>O</i>')erbium(III)
;
_journal_coeditor_code           CV5264
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m577
_journal_paper_doi               10.1107/S1600536812014031
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Er (N O3)3 (C10 H8 N2)2]'
_chemical_formula_moiety         'C20 H16 Er N7 O9'
_chemical_formula_sum            'C20 H16 Er N7 O9'
_chemical_formula_weight         665.66
_chemical_name_systematic
;
Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')tris(nitrato-
\k^2^<i>O</i>,<i>O</i>')erbium(III)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5762(4)
_cell_length_b                   9.1158(2)
_cell_length_c                   15.0288(4)
_cell_measurement_reflns_used    5852
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.509
_cell_measurement_theta_min      2.55
_cell_volume                     2270.93(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f scans and \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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11877
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    3.764
_exptl_absorpt_correction_T_max  0.5506
_exptl_absorpt_correction_T_min  0.4530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.508
_refine_diff_density_min         -1.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2859
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.640
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0189P)^2^+3.3713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                2127
_reflns_number_total             2859
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5264.cif
_cod_data_source_block           I
_cod_database_code               2234556
_cod_database_fobs_code          2234556