Synthesis and thermal decomposition of a pyridylene-bridged bis-β-diketiminate magnesium hydride cluster.
Harder, Sjoerd; Spielmann, Jan; Intemann, Julia; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14284–14290; doi:10.1039/c4dt00835a

data_7029702
_publ_section_title
;
 Synthesis and thermal decomposition of a pyridylene-bridged
 bis-\b-diketiminate magnesium hydride cluster.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14284
_journal_page_last               14290
_journal_paper_doi               10.1039/c4dt00835a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C84 H114 B2 Mg2 N7'
_chemical_formula_sum            'C84 H114 B2 Mg2 N7'
_chemical_formula_weight         1292.06
_chemical_name_common            (PYR)-Mg2(DIPPNHBH3)2.(C6H6)3.5
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                88.321(2)
_cell_angle_beta                 71.161(2)
_cell_angle_gamma                68.872(2)
_cell_formula_units_Z            2
_cell_length_a                   14.5633(10)
_cell_length_b                   15.0972(10)
_cell_length_c                   20.1383(12)
_cell_measurement_temperature    103(2)
_cell_volume                     3889.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53697
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.99821
_exptl_absorpt_correction_T_min  0.95310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
BRUKER AXS SMART APEX 2 Vers. 1.0-27
R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1402
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1228
_refine_ls_number_reflns         15620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+1.6180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                12390
_reflns_number_total             15620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00835a1.cif
_cod_data_source_block           hasj248
_cod_depositor_comments
'Adding full bibliography for 7029701--7029703.cif.'
_cod_original_cell_volume        3889.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029702