(Tris{2-[(5-chloro-2-oxidobenzylidene-κ<i>O</i>)amino-κ<i>N</i>]ethyl}amine)ytterbium(III): crystal structure and Hirshfeld surface analysis
Lee, See Mun; Lo, Kong Mun; Tan, Sang Loon; Tiekink, Edward R. T.; Acta Crystallographica Section E 72 (2016) 1390–1395; doi:10.1107/S2056989016013748

data_2241838
_publ_section_title
;
 (Tris{2-[(5-chloro-2-oxidobenzylidene-\k<i>O</i>)amino-\k<i>N</i>]ethyl}amine)ytterbium(III):
 crystal structure and Hirshfeld surface analysis
;
_journal_coeditor_code           HB7612
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1390
_journal_page_last               1395
_journal_paper_doi               10.1107/S2056989016013748
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C27 H24 Cl3 N4 O3 Yb'
_chemical_formula_sum            'C27 H24 Cl3 N4 O3 Yb'
_chemical_formula_weight         731.89
_chemical_name_systematic
(Tris{2-[(5-chloro-2-oxidobenzylidene-\k<i>O</i>)amino-\k<i>N</i>]ethyl}amine)ytterbium(III)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.2210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0452(2)
_cell_length_b                   13.1510(2)
_cell_length_c                   21.0926(4)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.51
_cell_volume                     2733.16(9)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), <i>QMol</i> (Gans & Shalloway,
2001) and
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0283
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29037
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.516
_diffrn_reflns_theta_min         1.835
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.752
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_description       needle
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.652
_refine_diff_density_min         -0.445
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+2.0547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                6584
_reflns_number_total             7882
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7612sup1.cif
_cod_data_source_block           I
_cod_database_code               2241838
_cod_database_fobs_code          2241838
_shelx_estimated_absorpt_t_min   0.337
_shelx_estimated_absorpt_t_max   0.864
_shelx_hkl_checksum              95078
_shelx_res_checksum              77530