#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:39:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179340 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/37/4323761.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4323761
loop_
_publ_author_name
'William Clegg'
'Fiona J. Craig'
'Kenneth W. Henderson'
'Alan R. Kennedy'
'Robert E. Mulvey'
'Paul A. O'Neil'
'David Reed'
_publ_section_title
;
 Solid State Structures and Dynamic Solution Equilibria of
 Bis(dibenzylamido)magnesium Complexes: Aggregation Dependence on
 Stoichiometry and Denticity of Donor Solvent
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6238
_journal_page_last               6246
_journal_paper_doi               10.1021/ic970912a
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C28 H28 Mg N2'
_chemical_formula_weight         416.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.570(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.943(2)
_cell_length_b                   15.813(3)
_cell_length_c                   14.559(2)
_cell_measurement_temperature    200(2)
_cell_volume                     2269.1(7)
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3997
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.096
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_goodness_of_fit_obs   1.045
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_restrained_S_obs      1.045
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_obs          0.0390
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.0579P)²+0.8830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1283
_refine_ls_wR_factor_obs         0.1030
_reflns_number_observed          3180
_reflns_number_total             3997
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970912a_1.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0579P)^2^+0.8830P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0579P)^2^+0.8830P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323761
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mg Mg 0.47424(6) 0.06446(4) 0.06343(4) 0.0292(2) Uani 1 d . .
N1 N 0.57887(14) -0.04933(9) 0.08003(9) 0.0251(3) Uani 1 d . .
C11 C 0.7270(2) -0.05226(12) 0.11001(12) 0.0316(4) Uani 1 d . .
H11A H 0.7709(2) -0.00816(12) 0.07590(12) 0.038 Uiso 1 calc R .
H11B H 0.7616(2) -0.10774(12) 0.09209(12) 0.038 Uiso 1 calc R .
C111 C 0.7699(2) -0.03940(11) 0.21323(12) 0.0295(4) Uani 1 d . .
C112 C 0.7323(2) 0.03259(12) 0.25789(13) 0.0358(4) Uani 1 d . .
H112 H 0.6823(2) 0.07570(12) 0.22305(13) 0.043 Uiso 1 calc R .
C113 C 0.7667(2) 0.04256(14) 0.35310(14) 0.0449(5) Uani 1 d . .
H113 H 0.7382(2) 0.09147(14) 0.38313(14) 0.054 Uiso 1 calc R .
C114 C 0.8427(2) -0.0190(2) 0.40393(14) 0.0480(5) Uani 1 d . .
H114 H 0.8673(2) -0.0122(2) 0.46880(14) 0.058 Uiso 1 calc R .
C115 C 0.8823(2) -0.0899(2) 0.35996(14) 0.0484(5) Uani 1 d . .
H115 H 0.9356(2) -0.1317(2) 0.39457(14) 0.058 Uiso 1 calc R .
C116 C 0.8451(2) -0.10091(13) 0.26520(13) 0.0379(4) Uani 1 d . .
H116 H 0.8713(2) -0.15084(13) 0.23588(13) 0.045 Uiso 1 calc R .
C12 C 0.5105(2) -0.11254(11) 0.13365(12) 0.0310(4) Uani 1 d . .
H12A H 0.5245(2) -0.09743(11) 0.20021(12) 0.037 Uiso 1 calc R .
H12B H 0.5505(2) -0.16915(11) 0.12668(12) 0.037 Uiso 1 calc R .
C121 C 0.3608(2) -0.11476(11) 0.09918(11) 0.0294(4) Uani 1 d . .
C122 C 0.3059(2) -0.17669(12) 0.03745(13) 0.0381(4) Uani 1 d . .
H122 H 0.3637(2) -0.21824(12) 0.01638(13) 0.046 Uiso 1 calc R .
C123 C 0.1680(2) -0.17867(15) 0.00623(15) 0.0483(5) Uani 1 d . .
H123 H 0.1321(2) -0.22150(15) -0.03575(15) 0.058 Uiso 1 calc R .
C124 C 0.0829(2) -0.11863(15) 0.03597(15) 0.0466(5) Uani 1 d . .
H124 H -0.0116(2) -0.12032(15) 0.01478(15) 0.056 Uiso 1 calc R .
C125 C 0.1351(2) -0.05611(13) 0.09649(14) 0.0419(5) Uani 1 d . .
H125 H 0.0766(2) -0.01446(13) 0.11665(14) 0.050 Uiso 1 calc R .
C126 C 0.2730(2) -0.05410(12) 0.12789(12) 0.0342(4) Uani 1 d . .
H126 H 0.3082(2) -0.01085(12) 0.16955(12) 0.041 Uiso 1 calc R .
N2 N 0.43869(15) 0.15699(9) 0.14383(9) 0.0286(3) Uani 1 d . .
C21 C 0.4294(2) 0.15132(11) 0.24238(11) 0.0306(4) Uani 1 d . .
H21A H 0.4900(2) 0.19475(11) 0.27459(11) 0.037 Uiso 1 calc R .
H21B H 0.4647(2) 0.09539(11) 0.26455(11) 0.037 Uiso 1 calc R .
C211 C 0.2890(2) 0.16242(10) 0.27156(11) 0.0293(4) Uani 1 d . .
C212 C 0.1706(2) 0.15530(12) 0.20977(13) 0.0368(4) Uani 1 d . .
H212 H 0.1761(2) 0.14464(12) 0.14615(13) 0.044 Uiso 1 calc R .
C213 C 0.0443(2) 0.16355(14) 0.2397(2) 0.0477(5) Uani 1 d . .
H213 H -0.0356(2) 0.15751(14) 0.1967(2) 0.057 Uiso 1 calc R .
C214 C 0.0342(2) 0.18050(15) 0.3318(2) 0.0514(6) Uani 1 d . .
H214 H -0.0523(2) 0.18737(15) 0.3519(2) 0.062 Uiso 1 calc R .
C215 C 0.1514(2) 0.18735(13) 0.39434(14) 0.0472(5) Uani 1 d . .
H215 H 0.1456(2) 0.19846(13) 0.45783(14) 0.057 Uiso 1 calc R .
C216 C 0.2768(2) 0.17799(11) 0.36429(12) 0.0351(4) Uani 1 d . .
H216 H 0.3564(2) 0.18228(11) 0.40788(12) 0.042 Uiso 1 calc R .
C22 C 0.4146(2) 0.24235(11) 0.10917(12) 0.0321(4) Uani 1 d . .
H22A H 0.3372(2) 0.26579(11) 0.13732(12) 0.038 Uiso 1 calc R .
H22B H 0.3859(2) 0.23883(11) 0.04154(12) 0.038 Uiso 1 calc R .
C221 C 0.5314(2) 0.30552(11) 0.12565(11) 0.0295(4) Uani 1 d . .
C222 C 0.5092(2) 0.38882(12) 0.09587(13) 0.0372(4) Uani 1 d . .
H222 H 0.4207(2) 0.40572(12) 0.06962(13) 0.045 Uiso 1 calc R .
C223 C 0.6138(2) 0.44736(13) 0.10388(14) 0.0442(5) Uani 1 d . .
H223 H 0.5968(2) 0.50349(13) 0.08213(14) 0.053 Uiso 1 calc R .
C224 C 0.7429(2) 0.42453(13) 0.14337(14) 0.0453(5) Uani 1 d . .
H224 H 0.8148(2) 0.46451(13) 0.14878(14) 0.054 Uiso 1 calc R .
C225 C 0.7656(2) 0.34243(13) 0.17489(14) 0.0411(5) Uani 1 d . .
H225 H 0.8536(2) 0.32623(13) 0.20284(14) 0.049 Uiso 1 calc R .
C226 C 0.6609(2) 0.28360(12) 0.16602(12) 0.0347(4) Uani 1 d . .
H226 H 0.6783(2) 0.22754(12) 0.18791(12) 0.042 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mg N1 135.51(6) . . ?
N2 Mg N1 130.23(6) . 3_655 ?
N1 Mg N1 94.22(5) . 3_655 ?
C11 N1 C12 109.28(13) . . ?
C11 N1 Mg 121.67(11) . . ?
C12 N1 Mg 112.77(10) . . ?
C11 N1 Mg 113.56(10) . 3_655 ?
C12 N1 Mg 111.92(10) . 3_655 ?
Mg N1 Mg 85.78(5) . 3_655 ?
N1 C11 C111 115.20(14) . . ?
C112 C111 C116 118.6(2) . . ?
C112 C111 C11 121.0(2) . . ?
C116 C111 C11 120.4(2) . . ?
C111 C112 C113 120.9(2) . . ?
C114 C113 C112 119.9(2) . . ?
C115 C114 C113 119.6(2) . . ?
C114 C115 C116 120.6(2) . . ?
C111 C116 C115 120.4(2) . . ?
N1 C12 C121 109.91(13) . . ?
C122 C121 C126 117.9(2) . . ?
C122 C121 C12 121.2(2) . . ?
C126 C121 C12 120.9(2) . . ?
C123 C122 C121 121.0(2) . . ?
C124 C123 C122 120.2(2) . . ?
C123 C124 C125 120.0(2) . . ?
C124 C125 C126 119.9(2) . . ?
C125 C126 C121 121.0(2) . . ?
C22 N2 C21 111.84(13) . . ?
C22 N2 Mg 121.90(11) . . ?
C21 N2 Mg 126.25(11) . . ?
N2 C21 C211 116.66(15) . . ?
C212 C211 C216 117.9(2) . . ?
C212 C211 C21 122.7(2) . . ?
C216 C211 C21 119.4(2) . . ?
C213 C212 C211 120.9(2) . . ?
C214 C213 C212 120.4(2) . . ?
C213 C214 C215 119.3(2) . . ?
C216 C215 C214 120.0(2) . . ?
C215 C216 C211 121.5(2) . . ?
N2 C22 C221 117.83(15) . . ?
C226 C221 C222 117.9(2) . . ?
C226 C221 C22 123.2(2) . . ?
C222 C221 C22 118.9(2) . . ?
C223 C222 C221 121.2(2) . . ?
C224 C223 C222 120.4(2) . . ?
C223 C224 C225 118.9(2) . . ?
C224 C225 C226 120.6(2) . . ?
C221 C226 C225 121.0(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg N2 1.9352(15) . ?
Mg N1 2.0767(15) . ?
Mg N1 2.0996(15) 3_655 ?
N1 C11 1.481(2) . ?
N1 C12 1.487(2) . ?
N1 Mg 2.0995(15) 3_655 ?
C11 C111 1.521(2) . ?
C111 C112 1.387(3) . ?
C111 C116 1.389(3) . ?
C112 C113 1.392(3) . ?
C113 C114 1.385(3) . ?
C114 C115 1.375(3) . ?
C115 C116 1.391(3) . ?
C12 C121 1.507(3) . ?
C121 C122 1.391(3) . ?
C121 C126 1.398(3) . ?
C122 C123 1.387(3) . ?
C123 C124 1.379(3) . ?
C124 C125 1.379(3) . ?
C125 C126 1.387(3) . ?
N2 C22 1.450(2) . ?
N2 C21 1.453(2) . ?
C21 C211 1.522(2) . ?
C211 C212 1.389(3) . ?
C211 C216 1.393(2) . ?
C212 C213 1.389(3) . ?
C213 C214 1.384(3) . ?
C214 C215 1.386(3) . ?
C215 C216 1.382(3) . ?
C22 C221 1.527(3) . ?
C221 C226 1.388(3) . ?
C221 C222 1.395(3) . ?
C222 C223 1.386(3) . ?
C223 C224 1.384(3) . ?
C224 C225 1.386(3) . ?
C225 C226 1.389(3) . ?
