#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:36:18 +0100 (vie 25 de mar de 2016) $
#$Revision: 179798 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/94/7009467.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_7009467
loop_
_publ_author_name
'Bailey, Philip J.'
'Dick, Caroline M. E.'
'Fabre, Sylvie'
'Parsons, Simon'
_publ_section_title
;
 Synthesis and characterisation of magnesium methyl complexes with
 monoanionic chelating nitrogen donor ligands and their reaction with
 dioxygen
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1655
_journal_paper_doi               10.1039/b001316l
_journal_year                    2000
_chemical_formula_moiety         MgL2
_chemical_formula_sum            'C26 H38 Mg N4'
_chemical_formula_weight         430.91
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.154(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5281(6)
_cell_length_b                   18.3692(13)
_cell_length_c                   14.2891(10)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     2497.1(3)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_method       Omega-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9321
_diffrn_reflns_theta_full        70.11
_diffrn_reflns_theta_max         70.11
_diffrn_reflns_theta_min         3.92
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   'Optimised numerical'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       0.0033(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0346
_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/[σ²(Fo²)+(0.0436P)²+0.6382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                4010
_reflns_number_total             4652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001316l.txt
_cod_data_source_block           sfa110
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7009467
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.51417(4) 0.19659(2) 0.86954(3) 0.03229(13) Uani 1 1 d . . .
C1A C 0.26647(13) 0.28557(7) 0.86566(8) 0.0327(3) Uani 1 1 d . . .
N1A N 0.30179(11) 0.21598(6) 0.85703(7) 0.0322(2) Uani 1 1 d . . .
C11A C 0.19634(14) 0.16194(8) 0.82413(9) 0.0383(3) Uani 1 1 d . . .
H11A H 0.1453 0.1808 0.7670 0.046 Uiso 1 1 calc R . .
C12A C 0.09071(17) 0.14741(10) 0.89864(12) 0.0556(4) Uani 1 1 d . . .
H12A H 0.0433 0.1924 0.9132 0.083 Uiso 1 1 calc R . .
H12B H 0.1397 0.1287 0.9549 0.083 Uiso 1 1 calc R . .
H12C H 0.0221 0.1120 0.8751 0.083 Uiso 1 1 calc R . .
C13A C 0.27139(17) 0.09204(8) 0.79980(11) 0.0480(4) Uani 1 1 d . . .
H13A H 0.3382 0.1021 0.7526 0.072 Uiso 1 1 calc R . .
H13B H 0.2031 0.0566 0.7756 0.072 Uiso 1 1 calc R . .
H13C H 0.3207 0.0728 0.8556 0.072 Uiso 1 1 calc R . .
C2A C 0.38067(14) 0.33288(7) 0.90902(9) 0.0344(3) Uani 1 1 d . . .
N2A N 0.50559(11) 0.30101(6) 0.91876(7) 0.0341(2) Uani 1 1 d . . .
C21A C 0.62735(15) 0.34090(8) 0.96054(10) 0.0408(3) Uani 1 1 d . . .
H21A H 0.6228 0.3921 0.9389 0.049 Uiso 1 1 calc R . .
C22A C 0.62879(17) 0.33956(9) 1.06723(10) 0.0479(4) Uani 1 1 d . . .
H22A H 0.5442 0.3627 1.0877 0.072 Uiso 1 1 calc R . .
H22B H 0.7106 0.3656 1.0929 0.072 Uiso 1 1 calc R . .
H22C H 0.6324 0.2895 1.0889 0.072 Uiso 1 1 calc R . .
C23A C 0.76025(16) 0.30626(11) 0.92787(12) 0.0604(5) Uani 1 1 d . . .
H23A H 0.7585 0.3071 0.8599 0.091 Uiso 1 1 calc R . .
H23B H 0.7661 0.2563 0.9496 0.091 Uiso 1 1 calc R . .
H23C H 0.8413 0.3332 0.9531 0.091 Uiso 1 1 calc R . .
C3A C 0.35621(17) 0.40451(8) 0.94124(11) 0.0471(4) Uani 1 1 d . . .
H3A H 0.4332 0.4243 0.9765 0.057 Uiso 1 1 calc R . .
C4A C 0.2425(2) 0.45153(9) 0.93166(13) 0.0602(5) Uani 1 1 d . . .
H4A H 0.2551 0.4963 0.9628 0.072 Uiso 1 1 calc R . .
C5A C 0.1150(2) 0.44325(9) 0.88415(14) 0.0603(5) Uani 1 1 d . . .
H5A H 0.0532 0.4832 0.8828 0.072 Uiso 1 1 calc R . .
C6A C 0.07018(17) 0.38062(9) 0.83798(11) 0.0513(4) Uani 1 1 d . . .
H6A H -0.0177 0.3845 0.8051 0.062 Uiso 1 1 calc R . .
C7A C 0.13344(15) 0.31342(8) 0.83239(10) 0.0429(3) Uani 1 1 d . . .
H7A H 0.0770 0.2787 0.7998 0.051 Uiso 1 1 calc R . .
C1B C 0.70407(14) 0.10478(7) 0.77310(9) 0.0338(3) Uani 1 1 d . . .
N1B N 0.62625(11) 0.16407(6) 0.75846(7) 0.0331(2) Uani 1 1 d . . .
C11B C 0.62117(15) 0.19976(8) 0.66596(9) 0.0381(3) Uani 1 1 d . . .
H11B H 0.6104 0.1620 0.6167 0.046 Uiso 1 1 calc R . .
C12B C 0.49464(17) 0.25017(10) 0.65807(11) 0.0521(4) Uani 1 1 d . . .
H12D H 0.4099 0.2225 0.6678 0.078 Uiso 1 1 calc R . .
H12E H 0.4878 0.2721 0.5962 0.078 Uiso 1 1 calc R . .
H12F H 0.5054 0.2881 0.7052 0.078 Uiso 1 1 calc R . .
C13B C 0.75346(17) 0.24345(9) 0.65084(11) 0.0521(4) Uani 1 1 d . . .
H13D H 0.8345 0.2115 0.6558 0.078 Uiso 1 1 calc R . .
H13E H 0.7638 0.2813 0.6980 0.078 Uiso 1 1 calc R . .
H13F H 0.7465 0.2654 0.5890 0.078 Uiso 1 1 calc R . .
C2B C 0.70323(13) 0.07415(7) 0.87039(9) 0.0325(3) Uani 1 1 d . . .
N2B N 0.62415(11) 0.11106(6) 0.92808(7) 0.0322(2) Uani 1 1 d . . .
C21B C 0.61496(14) 0.08784(8) 1.02602(9) 0.0362(3) Uani 1 1 d . . .
H21B H 0.6030 0.0343 1.0277 0.043 Uiso 1 1 calc R . .
C22B C 0.48703(15) 0.12356(9) 1.06489(10) 0.0449(3) Uani 1 1 d . . .
H22D H 0.4038 0.1104 1.0265 0.067 Uiso 1 1 calc R . .
H22E H 0.4985 0.1760 1.0644 0.067 Uiso 1 1 calc R . .
H22F H 0.4769 0.1072 1.1287 0.067 Uiso 1 1 calc R . .
C23B C 0.74619(16) 0.10842(10) 1.08622(11) 0.0511(4) Uani 1 1 d . . .
H23D H 0.8278 0.0854 1.0612 0.077 Uiso 1 1 calc R . .
H23E H 0.7362 0.0920 1.1500 0.077 Uiso 1 1 calc R . .
H23F H 0.7580 0.1609 1.0857 0.077 Uiso 1 1 calc R . .
C3B C 0.77970(15) 0.01110(8) 0.89926(10) 0.0411(3) Uani 1 1 d . . .
H3B H 0.7676 -0.0016 0.9620 0.049 Uiso 1 1 calc R . .
C4B C 0.86803(17) -0.03571(8) 0.85522(11) 0.0490(4) Uani 1 1 d . . .
H4B H 0.9030 -0.0744 0.8928 0.059 Uiso 1 1 calc R . .
C5B C 0.91333(19) -0.03529(9) 0.76580(12) 0.0545(4) Uani 1 1 d . . .
H5B H 0.9765 -0.0719 0.7495 0.065 Uiso 1 1 calc R . .
C6B C 0.8728(2) 0.01480(9) 0.69864(12) 0.0577(4) Uani 1 1 d . . .
H6B H 0.9132 0.0081 0.6407 0.069 Uiso 1 1 calc R . .
C7B C 0.78260(19) 0.07349(8) 0.70165(11) 0.0512(4) Uani 1 1 d . . .
H7B H 0.7706 0.0980 0.6440 0.061 Uiso 1 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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
N2B Mg1 N2A 127.58(5) . . ?
N2B Mg1 N1B 79.37(4) . . ?
N2A Mg1 N1B 124.86(5) . . ?
N2B Mg1 N1A 130.56(5) . . ?
N2A Mg1 N1A 79.02(4) . . ?
N1B Mg1 N1A 122.42(5) . . ?
N2B Mg1 C1A 148.14(4) . . ?
N2A Mg1 C1A 54.84(4) . . ?
N1B Mg1 C1A 127.88(4) . . ?
N1A Mg1 C1A 24.97(4) . . ?
N1A C1A C7A 122.67(12) . . ?
N1A C1A C2A 114.45(11) . . ?
C7A C1A C2A 122.82(12) . . ?
N1A C1A Mg1 40.69(6) . . ?
C7A C1A Mg1 158.02(10) . . ?
C2A C1A Mg1 75.21(7) . . ?
C1A N1A C11A 120.44(11) . . ?
C1A N1A Mg1 114.34(8) . . ?
C11A N1A Mg1 124.30(9) . . ?
N1A C11A C13A 108.76(11) . . ?
N1A C11A C12A 111.07(11) . . ?
C13A C11A C12A 110.37(13) . . ?
N2A C2A C3A 122.55(13) . . ?
N2A C2A C1A 114.45(11) . . ?
C3A C2A C1A 122.93(13) . . ?
C2A N2A C21A 120.38(11) . . ?
C2A N2A Mg1 115.48(9) . . ?
C21A N2A Mg1 124.12(9) . . ?
N2A C21A C23A 108.66(12) . . ?
N2A C21A C22A 111.19(11) . . ?
C23A C21A C22A 109.89(13) . . ?
C4A C3A C2A 133.45(16) . . ?
C5A C4A C3A 130.38(17) . . ?
C4A C5A C6A 124.92(16) . . ?
C7A C6A C5A 130.44(16) . . ?
C6A C7A C1A 133.37(15) . . ?
N1B C1B C7B 122.04(12) . . ?
N1B C1B C2B 114.99(11) . . ?
C7B C1B C2B 122.98(12) . . ?
C1B N1B C11B 119.79(11) . . ?
C1B N1B Mg1 115.29(8) . . ?
C11B N1B Mg1 124.89(8) . . ?
N1B C11B C12B 108.93(11) . . ?
N1B C11B C13B 112.08(12) . . ?
C12B C11B C13B 109.17(12) . . ?
N2B C2B C3B 122.34(12) . . ?
N2B C2B C1B 114.48(11) . . ?
C3B C2B C1B 123.18(12) . . ?
C2B N2B C21B 120.44(11) . . ?
C2B N2B Mg1 115.66(8) . . ?
C21B N2B Mg1 123.85(8) . . ?
N2B C21B C22B 108.32(11) . . ?
N2B C21B C23B 112.02(11) . . ?
C22B C21B C23B 109.67(12) . . ?
C4B C3B C2B 133.91(14) . . ?
C5B C4B C3B 130.77(15) . . ?
C6B C5B C4B 124.46(15) . . ?
C5B C6B C7B 130.89(15) . . ?
C6B C7B C1B 133.77(15) . . ?
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
Mg1 N2B 2.0420(12) . ?
Mg1 N2A 2.0461(12) . ?
Mg1 N1B 2.0502(11) . ?
Mg1 N1A 2.0528(11) . ?
Mg1 C1A 2.8688(14) . ?
C1A N1A 1.3294(17) . ?
C1A C7A 1.4240(19) . ?
C1A C2A 1.4997(18) . ?
N1A C11A 1.4710(16) . ?
C11A C13A 1.519(2) . ?
C11A C12A 1.528(2) . ?
C2A N2A 1.3268(17) . ?
C2A C3A 1.4176(19) . ?
N2A C21A 1.4707(17) . ?
C21A C23A 1.514(2) . ?
C21A C22A 1.5240(19) . ?
C3A C4A 1.386(2) . ?
C4A C5A 1.367(3) . ?
C5A C6A 1.382(3) . ?
C6A C7A 1.378(2) . ?
C1B N1B 1.3276(17) . ?
C1B C7B 1.4202(19) . ?
C1B C2B 1.5002(18) . ?
N1B C11B 1.4737(16) . ?
C11B C12B 1.520(2) . ?
C11B C13B 1.520(2) . ?
C2B N2B 1.3325(17) . ?
C2B C3B 1.4175(19) . ?
N2B C21B 1.4701(16) . ?
C21B C22B 1.5164(19) . ?
C21B C23B 1.5258(19) . ?
C3B C4B 1.379(2) . ?
C4B C5B 1.371(2) . ?
C5B C6B 1.370(2) . ?
C6B C7B 1.381(2) . ?
