A Single-Crystal Model for MgCl2–Electron Donor Support Materials: [Mg3Cl5(THF)4Bu]2(Bu =n-Butyl)
Pirinen, Sami; Koshevoy, Igor O.; Denifl, Peter; Pakkanen, Tuula T.; Organometallics 32 (2013) 4208–; doi:10.1021/om400407p

data_4081065
_publ_section_title
;
 A Single-Crystal Model for MgCl2--Electron Donor Support Materials:
 [Mg3Cl5(THF)4Bu]2(Bu =n-Butyl)
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4208
_journal_paper_doi               10.1021/om400407p
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C40 H82 Cl10 Mg6 O8'
_chemical_formula_sum            'C40 H82 Cl10 Mg6 O8'
_chemical_formula_weight         1191.42
_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                90.267(3)
_cell_angle_beta                 93.289(3)
_cell_angle_gamma                115.908(3)
_cell_formula_units_Z            1
_cell_length_a                   10.4247(5)
_cell_length_b                   10.5252(6)
_cell_length_c                   14.5981(8)
_cell_measurement_reflns_used    4936
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.39
_cell_measurement_theta_min      2.30
_cell_volume                     1437.59(14)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24025
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.8804
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.1738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                3782
_reflns_number_total             6146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400407p_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        1437.59(13)
_cod_database_code               4081065