Holmium(III) Supermesityl-Imide Complexes Bearing Methylaluminato/Gallato Ligands
Schädle, Dorothea; Maichle-Mössmer, Cäcilia; Törnroos, Karl; Anwander, Reiner; Inorganics 3 (2015) 500–; doi:10.3390/inorganics3040500

data_1540647
_publ_section_title
;
 Holmium(III) Supermesityl-Imide Complexes Bearing Methylaluminato/Gallato
 Ligands
;
_journal_issue                   4
_journal_name_full               Inorganics
_journal_page_first              500
_journal_paper_doi               10.3390/inorganics3040500
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C44 H82 Al2 Ho2 N2'
_chemical_formula_sum            'C44 H82 Al2 Ho2 N2'
_chemical_formula_weight         1022.93
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.5590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.0888(13)
_cell_length_b                   11.7687(6)
_cell_length_c                   20.4327(11)
_cell_measurement_reflns_used    9730
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.056
_cell_measurement_theta_min      3.139
_cell_volume                     5387.3(5)
_computing_cell_refinement       'Bruker sAINT V8.34A'
_computing_data_collection       'Bruker APEX2 v2014.7-1''
_computing_data_reduction        'Bruker SAINT V8.34A'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43747
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.057
_diffrn_reflns_theta_min         1.955
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    2.974
_exptl_absorpt_correction_T_max  0.6236
_exptl_absorpt_correction_T_min  0.0805
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.788
_exptl_crystal_size_mid          0.402
_exptl_crystal_size_min          0.130
_exptl_transmission_factor_max   0.62727
_exptl_transmission_factor_min   0.06825
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         7898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+7.6292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0466
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7569
_reflns_number_total             7898
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Compound1.cif
_cod_data_source_block           Compound1
_cod_database_code               1540647
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.203
_shelx_estimated_absorpt_t_max   0.698
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              86794
_shelx_hkl_checksum              43850
_shelx_fab_checksum              91148