Tris(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')erbium(III)
Neelgund, Gururaj M.; Shivashankar, S. A.; Narasimhamurthy, T.; Rathore, R. S.; Acta Crystallographica Section C 63 (2007) m74–m76; doi:10.1107/S0108270107000248

data_2015783
_publ_section_title
Tris(acetylacetonato-\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')erbium(III)
_journal_coeditor_code           DN3035
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m74
_journal_page_last               m76
_journal_paper_doi               10.1107/S0108270107000248
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Er (C5 H7 O2)3 (C12 H8 N2)]'
_chemical_formula_moiety         'C27 H29 Er N2 O6'
_chemical_formula_sum            'C27 H29 Er N2 O6'
_chemical_formula_weight         644.78
_chemical_melting_point          251(2)
_chemical_name_common            'rare earth MOCVD precursor'
_chemical_name_systematic
;
Tris(acetylacetonato-\k^2^O,O')(1,10-phenanthroline-\k^2^N,N')erbium(III)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.670(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4660(10)
_cell_length_b                   21.025(3)
_cell_length_c                   14.643(2)
_cell_measurement_reflns_used    937
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2.5
_cell_volume                     2881.0(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Berndt, 1999) and PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXL97 and PLATON'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21859
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    2.952
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.706
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0271P)^2^+7.0644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                4604
_reflns_number_total             5638
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3035.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015783
_cod_database_fobs_code          2015783