(4'-Allyloxy-2,2':6',2''-terpyridine)(dibenzoylmethanido)dinitratoerbium(III) acetonitrile solvate
Mei, Qunbo; Tong, Bihai; Acta Crystallographica Section E 66 (2010) m106–; doi:10.1107/S1600536809055032

data_2225108
_publ_section_title
;(4'-Allyloxy-2,2':6',2''-terpyridine)(dibenzoylmethanido)dinitratoerbium(III)
 acetonitrile solvate
;
_journal_coeditor_code           SI2232
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m106
_journal_paper_doi               10.1107/S1600536809055032
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Er (C15 H11 O2) (N O3)2 (C18 H15 N3 O)], C2 H3 N'
_chemical_formula_moiety         'C33 H26 Er N5 O9, C2 H3 N'
_chemical_formula_sum            'C35 H29 Er N6 O9'
_chemical_formula_weight         844.90
_chemical_name_systematic
;
(4'-Allyloxy-2,2':6',2''-terpyridine)(dibenzoylmethanido)dinitratoerbium(III)
acetonitrile solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 103.374(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.245(4)
_cell_length_b                   15.871(4)
_cell_length_c                   16.135(5)
_cell_measurement_reflns_used    4650
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      2.56
_cell_volume                     3299.8(17)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f 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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15598
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.610
_exptl_absorpt_correction_T_max  0.5975
_exptl_absorpt_correction_T_min  0.5502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.652
_refine_diff_density_min         -1.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0365P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                4383
_reflns_number_total             6429
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2232.cif
_cod_data_source_block           I
_cod_original_cell_volume        3299.8(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225108
_cod_database_fobs_code          2225108