Syntheses and Structures of Mg(C5H5BMe)2, Mg(3,5-Me2C5H3BNMe2)2, the 2,2'-Bipyridine Adduct Mg(C5H5BMe)2(bipy), and the N-Bonded Aminoboratabenzene Species Mg(3,5-Me2C5H3BNMe2)2(THF)21
Xiaolai Zheng; Ulli Englert; Gerhard E. Herberich; Jörg Rosenplänter; Inorganic Chemistry 39 (2000) 5579–5585; doi:10.1021/ic000575x

data_4321662
_publ_contact_author
;
      Gerhard E. Herberich
      Institut fuer Anorganische Chemie
      RWTH Aachen
      Prof.-Pirlet-Str.1
      52074 Aachen
      Germany
;
_publ_contact_author_email       gerhard.herberich@ac.rwth-aachen.de
_publ_contact_author_fax         '(0241) 8888288'
_publ_contact_author_phone       '(0241) 804645'
_publ_section_title
;
 Syntheses and Structures of Mg(C5H5BMe)2, Mg(3,5-Me2C5H3BNMe2)2, the
 2,2'-Bipyridine Adduct Mg(C5H5BMe)2(bipy), and the N-Bonded
 Aminoboratabenzene Species Mg(3,5-Me2C5H3BNMe2)2(THF)21
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5579
_journal_page_last               5585
_journal_paper_doi               10.1021/ic000575x
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'see paper'
_chemical_formula_sum            'C22 H24 B2 Mg N2'
_chemical_formula_weight         362.38
_chemical_name_common            ' Compound 5'
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_cell_angle_alpha                90.00
_cell_angle_beta                 98.962(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4.00
_cell_length_a                   10.4664(9)
_cell_length_b                   13.776(2)
_cell_length_c                   14.236(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    228
_cell_measurement_theta_max      29
_cell_measurement_theta_min      24
_cell_volume                     2027.6(4)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    none
_diffrn_ambient_temperature      228
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6068
_diffrn_reflns_theta_max         72.9
_diffrn_reflns_theta_min         5.3
_diffrn_standards_decay_%        -1.17
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.4246
_refine_diff_density_min         -0.2447
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.413
_refine_ls_hydrogen_treatment    see_paper
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         2902
_refine_ls_number_restraints     64
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0012 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          2902
_reflns_number_total             3971
_reflns_observed_criterion       >1.0\s(I)
_cod_data_source_file            ic000575x_4.cif
_cod_data_source_block           COMP5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ (\s^2^(Fo^2^) + 0.0012
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0012 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2027.5(5)
_cod_original_formula_sum        'C22 H24 B2 Mg1 N2'
_cod_database_code               4321662