#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:00:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179772 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/68/7006836.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_7006836
loop_
_publ_author_name
'Bailey, Philip J.'
'Dick, Caroline M.'
'Fabre, Sylvie'
'Parsons, Simon'
'Yellowlees, Lesley J.'
_publ_section_title
;
 Complexation of dimethylmagnesium with alpha-diimines; structural and
 EPR characterisation of single electron and alkyl transfer products.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1602
_journal_page_last               1610
_journal_paper_doi               10.1039/b514591k
_journal_year                    2006
_chemical_formula_moiety         '[{Mg(L)(CH3)}2].C7H8.C4H8O'
_chemical_formula_sum            'C71 H108 Mg2 N4 O'
_chemical_formula_weight         1082.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 126.851(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.459(3)
_cell_length_b                   18.337(3)
_cell_length_c                   12.190(2)
_cell_measurement_reflns_used    4962
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      53
_cell_measurement_theta_min      5
_cell_volume                     3301.7(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9392
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    'riding, rotating groups me'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3459
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0526
_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/[σ²(Fo²)+(0.0929P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                2200
_reflns_number_total             3459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b514591k.txt
_cod_data_source_block           cmg262
_cod_depositor_comments
;
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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_cell_volume        3301.6(10)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7006836
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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 0.08448(5) 0.0000 0.12236(7) 0.0362(2) Uani 1 2 d S . .
N1 N 0.17620(9) 0.07239(7) 0.26777(12) 0.0308(3) Uani 1 1 d . . .
C1 C 0.18678(11) 0.14824(9) 0.25035(15) 0.0341(4) Uani 1 1 d . . .
C2 C 0.13526(11) 0.20229(10) 0.25543(16) 0.0375(4) Uani 1 1 d . . .
C3 C 0.14579(13) 0.27478(10) 0.23151(18) 0.0462(5) Uani 1 1 d . . .
H3A H 0.1114 0.3118 0.2355 0.055 Uiso 1 1 calc R . .
C4 C 0.20437(14) 0.29374(11) 0.20242(19) 0.0523(5) Uani 1 1 d . . .
H4A H 0.2109 0.3434 0.1875 0.063 Uiso 1 1 calc R . .
C5 C 0.25383(14) 0.24027(11) 0.19499(19) 0.0481(5) Uani 1 1 d . . .
H5A H 0.2940 0.2535 0.1739 0.058 Uiso 1 1 calc R . .
C6 C 0.24607(12) 0.16729(10) 0.21780(17) 0.0395(4) Uani 1 1 d . . .
C7 C 0.29964(12) 0.11034(11) 0.20361(19) 0.0449(5) Uani 1 1 d . . .
H7A H 0.2802 0.0612 0.2126 0.054 Uiso 1 1 calc R . .
C8 C 0.40115(15) 0.11763(18) 0.3172(3) 0.0933(9) Uani 1 1 d . . .
H8A H 0.4131 0.1110 0.4066 0.140 Uiso 1 1 calc R . .
H8B H 0.4216 0.1662 0.3130 0.140 Uiso 1 1 calc R . .
H8C H 0.4338 0.0804 0.3050 0.140 Uiso 1 1 calc R . .
C9 C 0.28228(15) 0.11351(14) 0.0652(2) 0.0636(6) Uani 1 1 d . . .
H9A H 0.2175 0.1071 -0.0077 0.095 Uiso 1 1 calc R . .
H9B H 0.3163 0.0746 0.0596 0.095 Uiso 1 1 calc R . .
H9C H 0.3019 0.1609 0.0545 0.095 Uiso 1 1 calc R . .
C10 C 0.06663(11) 0.18526(11) 0.28174(18) 0.0432(5) Uani 1 1 d . . .
H10A H 0.0703 0.1320 0.3018 0.052 Uiso 1 1 calc R . .
C11 C 0.08558(15) 0.22755(12) 0.4053(2) 0.0570(6) Uani 1 1 d . . .
H11A H 0.1473 0.2171 0.4864 0.086 Uiso 1 1 calc R . .
H11B H 0.0423 0.2125 0.4226 0.086 Uiso 1 1 calc R . .
H11C H 0.0792 0.2800 0.3858 0.086 Uiso 1 1 calc R . .
C12 C -0.02984(13) 0.20206(14) 0.1536(2) 0.0651(6) Uani 1 1 d . . .
H12A H -0.0410 0.1760 0.0746 0.098 Uiso 1 1 calc R . .
H12B H -0.0361 0.2546 0.1356 0.098 Uiso 1 1 calc R . .
H12C H -0.0738 0.1863 0.1689 0.098 Uiso 1 1 calc R . .
C13 C 0.23140(11) 0.04103(10) 0.39490(17) 0.0368(4) Uani 1 1 d D . .
C14B C 0.3328(3) 0.0647(3) 0.4962(4) 0.0665(14) Uani 0.50 1 d PD A 1
H14A H 0.3480 0.0733 0.5872 0.100 Uiso 0.50 1 calc PR A 1
H14B H 0.3423 0.1096 0.4628 0.100 Uiso 0.50 1 calc PR A 1
H14C H 0.3716 0.0260 0.5020 0.100 Uiso 0.50 1 calc PR A 1
C14A C 0.2028(4) 0.0550(3) 0.4945(4) 0.0697(14) Uani 0.50 1 d PD . 1
H14D H 0.2564 0.0687 0.5858 0.105 Uiso 0.50 1 calc PR . 1
H14E H 0.1765 0.0103 0.5012 0.105 Uiso 0.50 1 calc PR . 1
H14F H 0.1581 0.0944 0.4571 0.105 Uiso 0.50 1 calc PR . 1
C15 C 0.2871(3) 0.0884(2) 0.5138(3) 0.0385(9) Uani 0.50 1 d P A 2
H15A H 0.3378 0.0604 0.5900 0.058 Uiso 0.50 1 calc PR A 2
H15B H 0.2504 0.1079 0.5407 0.058 Uiso 0.50 1 calc PR A 2
H15C H 0.3105 0.1288 0.4906 0.058 Uiso 0.50 1 calc PR A 2
C16 C -0.05078(15) 0.0000 0.0844(2) 0.0386(6) Uani 1 2 d S . .
H16A H -0.1021 -0.0339 0.0381 0.058 Uiso 0.50 1 calc PR . .
H16B H -0.0722 0.0492 0.0823 0.058 Uiso 0.50 1 calc PR . .
H16C H -0.0063 -0.0154 0.1798 0.058 Uiso 0.50 1 calc PR . .
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'
O O 0.0106 0.0060 '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
N1 Mg1 N1 81.08(8) . 6 ?
N1 Mg1 C13 26.40(5) . . ?
N1 Mg1 C13 56.42(5) 6 . ?
N1 Mg1 C13 56.42(5) . 6 ?
N1 Mg1 C13 26.40(5) 6 6 ?
C13 Mg1 C13 30.56(7) . 6 ?
C13 N1 C1 119.90(13) . . ?
C13 N1 Mg1 112.09(11) . . ?
C1 N1 Mg1 128.01(10) . . ?
C2 C1 C6 119.87(16) . . ?
C2 C1 N1 121.47(15) . . ?
C6 C1 N1 118.50(15) . . ?
C3 C2 C1 118.70(17) . . ?
C3 C2 C10 118.59(17) . . ?
C1 C2 C10 122.68(16) . . ?
C4 C3 C2 121.67(19) . . ?
C3 C4 C5 119.54(19) . . ?
C4 C5 C6 121.27(18) . . ?
C5 C6 C1 118.92(17) . . ?
C5 C6 C7 119.14(17) . . ?
C1 C6 C7 121.93(16) . . ?
C9 C7 C6 112.50(16) . . ?
C9 C7 C8 109.32(19) . . ?
C6 C7 C8 111.41(18) . . ?
C2 C10 C11 112.09(15) . . ?
C2 C10 C12 110.44(16) . . ?
C11 C10 C12 109.79(16) . . ?
N1 C13 C15 118.5(2) . . ?
N1 C13 C13 114.82(9) . 6 ?
C15 C13 C13 126.60(16) . 6 ?
N1 C13 C14B 120.2(2) . . ?
C15 C13 C14B 41.7(2) . . ?
C13 C13 C14B 106.1(2) 6 . ?
N1 C13 C14A 115.4(2) . . ?
C15 C13 C14A 60.6(2) . . ?
C13 C13 C14A 99.15(18) 6 . ?
C14B C13 C14A 98.0(3) . . ?
N1 C13 Mg1 41.51(8) . . ?
C15 C13 Mg1 157.70(18) . . ?
C13 C13 Mg1 74.72(4) 6 . ?
C14B C13 Mg1 147.5(2) . . ?
C14A C13 Mg1 114.1(2) . . ?
C13 C14A C14A 80.85(18) . 6 ?
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 N1 2.0422(14) . ?
Mg1 N1 2.0422(14) 6 ?
Mg1 C13 2.8550(18) . ?
Mg1 C13 2.8550(18) 6 ?
N1 C13 1.370(2) . ?
N1 C1 1.438(2) . ?
C1 C2 1.400(3) . ?
C1 C6 1.414(2) . ?
C2 C3 1.399(3) . ?
C2 C10 1.514(2) . ?
C3 C4 1.370(3) . ?
C4 C5 1.379(3) . ?
C5 C6 1.391(3) . ?
C6 C7 1.518(3) . ?
C7 C9 1.518(3) . ?
C7 C8 1.528(3) . ?
C10 C11 1.537(3) . ?
C10 C12 1.539(3) . ?
C13 C15 1.458(4) . ?
C13 C13 1.505(4) 6 ?
C13 C14B 1.563(4) . ?
C13 C14A 1.608(4) . ?
C14A C14A 2.016(9) 6 ?
C16 C16 3.518(5) 5 ?
