(Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')(phthalocyaninato-κ^4^<i>N</i>)(phenanthroline-κ^2^<i>N</i>,<i>N</i>')erbium(III)
Li, Hong-Feng; Yan, Peng-Fei; Acta Crystallographica Section E 68 (2012) m251–; doi:10.1107/S1600536812003972

data_2234021
_publ_section_title
;
 (Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')(phthalocyaninato-\k^4^<i>N</i>)(phenanthroline-\k^2^<i>N</i>,<i>N</i>')erbium(III)
;
_journal_coeditor_code           VM2147
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m251
_journal_paper_doi               10.1107/S1600536812003972
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Er (C32 H16 N8) (C5 H7 O2) (C12 H8 N2)]'
_chemical_formula_moiety         'C49 H31 Er N10 O2'
_chemical_formula_sum            'C49 H31 Er N10 O2'
_chemical_formula_weight         959.10
_chemical_name_systematic
;
(Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')(phthalocyaninato-
\k^4^<i>N</i>)(phenanthroline-\k^2^<i>N</i>,<i>N</i>')erbium(III)
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.913(2)
_cell_length_b                   16.887(3)
_cell_length_c                   12.622(3)
_cell_measurement_reflns_used    15893
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.88
_cell_measurement_theta_min      6.17
_cell_volume                     2023.6(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART1000 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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19901
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.129
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.008
_refine_diff_density_min         -2.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0219P)^2^+5.3744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                3876
_reflns_number_total             4769
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vm2147.cif
_cod_data_source_block           I
_cod_original_cell_volume        2023.7(7)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2234021
_cod_database_fobs_code          2234021