Formation and structural characterization of a europium(II) mono(scorpionate) complex and a sterically crowded pyraza-bole.
Liebing, Phil; Kühling, Marcel; Takats, Josef; Hilfert, Liane; Edelmann, Frank T.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1921–1925; doi:10.1107/S2056989017016498

data_2311539
_publ_section_title
;
 Formation and structural characterization of a europium(II)
 mono(scorpionate) complex and a sterically crowded pyraza-bole.
;
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1921
_journal_page_last               1925
_journal_paper_doi               10.1107/S2056989017016498
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C36 H62 B2 N8'
_chemical_formula_moiety         'C36 H62 B2 N8'
_chemical_formula_sum            'C36 H62 B2 N8'
_chemical_formula_weight         628.55
_chemical_name_systematic
<i>trans</i>-4,8-Bis(3,5-diisopropylpyrazoly-1-yl)-1,3,5,7-tetraisopropylpyrazabole
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 118.792(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.7646(11)
_cell_length_b                   11.2134(3)
_cell_length_c                   15.0968(7)
_cell_measurement_reflns_used    11890
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.145
_cell_measurement_theta_min      2.028
_cell_volume                     3822.4(3)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-AREA and X-RED (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10509
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.028
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
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_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.130
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_refine_diff_density_min         -0.205
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+1.3932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                2594
_reflns_number_total             3367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2718sup1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311539
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              67191
_shelx_res_checksum              22652