Donor-stabilised molecular Mg/Al-bimetallic hydrides.
Stuhl, Christoph; Katzenmayer, Markus M.; Maichle-Mössmer, Cäcilia; Anwander, Reiner; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15173–15180; doi:10.1039/c8dt03343a

data_7047717
_publ_section_title
;
 Donor-stabilised molecular Mg/Al-bimetallic hydrides.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15173
_journal_page_last               15180
_journal_paper_doi               10.1039/c8dt03343a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C21 H41 Al Mg O2'
_chemical_formula_weight         376.83
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Pyrophoric
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-04 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   15.225(8)
_cell_length_c                   15.880(9)
_cell_measurement_reflns_used    648
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.485
_cell_measurement_theta_min      2.4495
_cell_volume                     2356(2)
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_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Smart Apex III Duo'
_diffrn_measurement_method       omega/phi-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61868
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.452
_diffrn_source                   Imus-tube
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.6084
_exptl_absorpt_correction_T_min  0.5632
_exptl_absorpt_correction_type   numerical
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_refine_diff_density_min         -0.243
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;
 Flack x determined using 2228 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.4646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0854
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_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5219
_reflns_number_total             5419
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03343a2.cif
_cod_data_source_block           mo_CS143_0m_5
_cod_depositor_comments
'Adding full bibliography for 7047715--7047719.cif.'
_cod_original_cell_volume        2357(2)
_cod_database_code               7047717
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.974
_shelx_res_checksum              52203