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_1540646
_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_sum            'C44 H82 Ga2 Ho2 N2'
_chemical_formula_weight         1108.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                65.090(3)
_cell_angle_beta                 83.184(3)
_cell_angle_gamma                84.962(4)
_cell_formula_units_Z            1
_cell_length_a                   10.1896(4)
_cell_length_b                   11.5565(5)
_cell_length_c                   11.5966(5)
_cell_measurement_reflns_used    17591
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.15
_cell_measurement_theta_min      5.33
_cell_volume                     1228.69(9)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_molecular_graphics    Pov-ray/Otrep3
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       'Phi 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  0.0547
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19390
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         2.924
_exptl_absorpt_coefficient_mu    4.297
_exptl_absorpt_correction_T_max  0.91310
_exptl_absorpt_correction_T_min  0.59821
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   MulAbs/Platon
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       plate
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.891
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         5384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+0.7918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5025
_reflns_number_total             5384
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Compound2.cif
_cod_data_source_block           ds27transform
_cod_database_code               1540646
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.480
_shelx_estimated_absorpt_t_max   0.673
_shelx_res_checksum              47408
_shelx_hkl_checksum              34246