Molecular magnesium hydrides supported by an anionic triazacyclononane-type ligand.
Schnitzler, S.; Cui, P.; Spaniol, T. P.; Okuda, J.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1761–1765; doi:10.1039/c6dt04654a

data_7041669
_publ_section_title
;
 Molecular magnesium hydrides supported by an anionic
 triazacyclononane-type ligand.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1761
_journal_page_last               1765
_journal_paper_doi               10.1039/c6dt04654a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C40 H90 Al2 Mg2 N6, C7 H8, C7 H8'
_chemical_formula_sum            'C54 H106 Al2 Mg2 N6'
_chemical_formula_weight         942.02
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    ', Air-sensitive,Hygroscopic'
_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   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-11-10 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.664(7)
_cell_angle_gamma                90
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_cell_length_b                   15.329(5)
_cell_length_c                   24.985(9)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.77
_cell_measurement_theta_min      2.33
_cell_volume                     5828(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1296
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_min       -18
_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            25137
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.805
_diffrn_reflns_theta_min         1.664
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs Bruker'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF / toluene / n-pentane'
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_refine_diff_density_max         1.116
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_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0794P)^2^+4.5623P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3625
_reflns_number_total             5581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04654a2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7041669--7041670.cif.'
_cod_original_cell_volume        5828(4)
_cod_database_code               7041669
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.966
_shelxl_version_number           2013-2
_shelx_res_checksum              25206