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_7041670
_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         'C30 H62 Mg2 N6'
_chemical_formula_sum            'C30 H62 Mg2 N6'
_chemical_formula_weight         555.47
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                106.2030(19)
_cell_angle_beta                 91.124(2)
_cell_angle_gamma                110.3937(19)
_cell_formula_units_Z            1
_cell_length_a                   8.0801(11)
_cell_length_b                   9.6293(13)
_cell_length_c                   11.6216(15)
_cell_measurement_reflns_used    3220
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      2.37
_cell_volume                     807.00(19)
_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 0.999
_diffrn_measured_fraction_theta_max 0.906
_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  0.0278
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11557
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.036
_diffrn_reflns_theta_min         2.369
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.9787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs Bruker'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       block
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0459P)^2^+0.3114P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3692
_reflns_number_total             4281
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04654a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7041669--7041670.cif.'
_cod_database_code               7041670
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2013-2
_shelx_res_checksum              64507