#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/30/7013016.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_7013016
loop_
_publ_author_name
'Dove, Andrew P.'
'Gibson, Vernon C.'
'Hormnirun, Pimpa'
'Marshall, Edward L.'
'Segal, John A.'
'White, Andrew J. P.'
'Williams, David J.'
_publ_section_title
;
 Low coordinate magnesium chemistry supported by a bulky ?-diketiminate
 ligand
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              3088
_journal_paper_doi               10.1039/b303550f
_journal_year                    2003
_chemical_formula_sum            'C35 H55 Mg N3'
_chemical_formula_weight         542.13
_chemical_name_systematic
; 
? 
;
_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
_cell_angle_alpha                88.885(2)
_cell_angle_beta                 78.697(2)
_cell_angle_gamma                70.353(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7023(3)
_cell_length_b                   11.1726(4)
_cell_length_c                   15.4779(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      23.98
_cell_measurement_theta_min      11.24
_cell_volume                     1707.02(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5374
_diffrn_reflns_theta_max         59.98
_diffrn_reflns_theta_min         2.92
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_description       prisms
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0071(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_obs          0.0474
_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/[σ²(Fo²)+(0.0571P)²+0.7810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1245
_refine_ls_wR_factor_obs         0.1156
_reflns_number_observed          4216
_reflns_number_total             5058
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b303550f.txt
_cod_data_source_block           Compound_12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.7810P] 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^)+(0.0571P)^2^+0.7810P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1707.02(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C35 H55 N3 Mg'
_cod_database_code               7013016
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mg Mg 0.20908(7) 0.72145(6) 0.21359(4) 0.0246(2) Uani 1 d . .
C1 C 0.4706(2) 0.6527(2) 0.26682(14) 0.0288(5) Uani 1 d . .
N1 N 0.3386(2) 0.6787(2) 0.29821(11) 0.0254(4) Uani 1 d . .
C2 C 0.5241(2) 0.6830(2) 0.18257(14) 0.0303(5) Uani 1 d . .
H2A H 0.6199(2) 0.6474(2) 0.16546(14) 0.036 Uiso 1 calc R .
C3 C 0.4597(2) 0.7572(2) 0.11918(13) 0.0275(5) Uani 1 d . .
N3 N 0.3266(2) 0.7930(2) 0.12275(10) 0.0241(4) Uani 1 d . .
C4 C 0.5720(2) 0.5884(3) 0.3234(2) 0.0450(6) Uani 1 d . .
H4A H 0.5242(2) 0.5715(3) 0.3806(2) 0.067 Uiso 1 calc R .
H4B H 0.6226(2) 0.6440(3) 0.3326(2) 0.067 Uiso 1 calc R .
H4C H 0.6350(2) 0.5079(3) 0.2938(2) 0.067 Uiso 1 calc R .
C5 C 0.5509(2) 0.7980(2) 0.0462(2) 0.0396(6) Uani 1 d . .
H5A H 0.4970(2) 0.8489(2) 0.0056(2) 0.059 Uiso 1 calc R .
H5B H 0.6202(2) 0.7225(2) 0.0140(2) 0.059 Uiso 1 calc R .
H5C H 0.5948(2) 0.8489(2) 0.0717(2) 0.059 Uiso 1 calc R .
C6 C 0.2932(2) 0.6734(2) 0.39179(13) 0.0276(5) Uani 1 d . .
C7 C 0.2710(2) 0.5642(2) 0.42806(14) 0.0313(5) Uani 1 d . .
C8 C 0.2204(2) 0.5673(2) 0.51814(15) 0.0405(6) Uani 1 d . .
H8A H 0.2046(2) 0.4942(2) 0.54333(15) 0.049 Uiso 1 calc R .
C9 C 0.1928(3) 0.6736(2) 0.5717(2) 0.0461(6) Uani 1 d . .
H9A H 0.1581(3) 0.6736(2) 0.6331(2) 0.055 Uiso 1 calc R .
C10 C 0.2157(3) 0.7800(2) 0.5357(2) 0.0436(6) Uani 1 d . .
H10A H 0.1975(3) 0.8528(2) 0.5731(2) 0.052 Uiso 1 calc R .
C11 C 0.2649(2) 0.7832(2) 0.44582(14) 0.0338(5) Uani 1 d . .
C12 C 0.3021(3) 0.4429(2) 0.3733(2) 0.0386(6) Uani 1 d . .
H12A H 0.3390(3) 0.4572(2) 0.3109(2) 0.046 Uiso 1 calc R .
C13 C 0.1734(3) 0.4105(3) 0.3745(2) 0.0544(7) Uani 1 d . .
H13A H 0.1963(3) 0.3319(3) 0.3387(2) 0.082 Uiso 1 calc R .
H13B H 0.1081(3) 0.4802(3) 0.3503(2) 0.082 Uiso 1 calc R .
H13C H 0.1336(3) 0.3989(3) 0.4353(2) 0.082 Uiso 1 calc R .
C14 C 0.4099(3) 0.3305(3) 0.4045(2) 0.0581(7) Uani 1 d . .
H14A H 0.4275(3) 0.2539(3) 0.3678(2) 0.087 Uiso 1 calc R .
H14B H 0.3771(3) 0.3161(3) 0.4661(2) 0.087 Uiso 1 calc R .
H14C H 0.4937(3) 0.3499(3) 0.3995(2) 0.087 Uiso 1 calc R .
C15 C 0.2906(3) 0.9025(2) 0.4094(2) 0.0397(6) Uani 1 d . .
H15A H 0.3117(3) 0.8919(2) 0.3436(2) 0.048 Uiso 1 calc R .
C16 C 0.4122(4) 0.9193(3) 0.4382(3) 0.0837(12) Uani 1 d . .
H16A H 0.4914(4) 0.8422(3) 0.4211(3) 0.126 Uiso 1 calc R .
H16B H 0.3923(4) 0.9344(3) 0.5024(3) 0.126 Uiso 1 calc R .
H16C H 0.4311(4) 0.9921(3) 0.4096(3) 0.126 Uiso 1 calc R .
C17 C 0.1677(3) 1.0218(2) 0.4357(2) 0.0536(7) Uani 1 d . .
H17A H 0.0896(3) 1.0107(2) 0.4172(2) 0.080 Uiso 1 calc R .
H17B H 0.1865(3) 1.0947(2) 0.4071(2) 0.080 Uiso 1 calc R .
H17C H 0.1477(3) 1.0369(2) 0.4999(2) 0.080 Uiso 1 calc R .
C18 C 0.2675(2) 0.8827(2) 0.06116(13) 0.0257(4) Uani 1 d . .
C19 C 0.2011(2) 1.0109(2) 0.09117(13) 0.0289(5) Uani 1 d . .
C20 C 0.1403(2) 1.0974(2) 0.03303(15) 0.0354(5) Uani 1 d . .
H20A H 0.0963(2) 1.1844(2) 0.05214(15) 0.042 Uiso 1 calc R .
C21 C 0.1426(3) 1.0594(2) -0.0517(2) 0.0413(6) Uani 1 d . .
H21A H 0.1001(3) 1.1196(2) -0.0904(2) 0.050 Uiso 1 calc R .
C22 C 0.2070(2) 0.9336(2) -0.07985(15) 0.0386(6) Uani 1 d . .
H22A H 0.2086(2) 0.9080(2) -0.13834(15) 0.046 Uiso 1 calc R .
C23 C 0.2701(2) 0.8427(2) -0.02477(14) 0.0300(5) Uani 1 d . .
C24 C 0.1985(2) 1.0553(2) 0.18402(14) 0.0306(5) Uani 1 d . .
H24A H 0.1985(2) 0.9828(2) 0.22296(14) 0.037 Uiso 1 calc R .
C25 C 0.0722(2) 1.1683(2) 0.2220(2) 0.0408(6) Uani 1 d . .
H25A H 0.0767(2) 1.1921(2) 0.2816(2) 0.061 Uiso 1 calc R .
H25B H -0.0086(2) 1.1446(2) 0.2243(2) 0.061 Uiso 1 calc R .
H25C H 0.0676(2) 1.2405(2) 0.1843(2) 0.061 Uiso 1 calc R .
C26 C 0.3256(3) 1.0867(2) 0.1880(2) 0.0450(6) Uani 1 d . .
H26A H 0.3212(3) 1.1150(2) 0.2484(2) 0.068 Uiso 1 calc R .
H26B H 0.3313(3) 1.1547(2) 0.1480(2) 0.068 Uiso 1 calc R .
H26C H 0.4058(3) 1.0107(2) 0.1701(2) 0.068 Uiso 1 calc R .
C27 C 0.3340(2) 0.7043(2) -0.05896(14) 0.0336(5) Uani 1 d . .
H27A H 0.3784(2) 0.6538(2) -0.01249(14) 0.040 Uiso 1 calc R .
C28 C 0.4422(3) 0.6858(3) -0.1437(2) 0.0565(7) Uani 1 d . .
H28A H 0.5116(3) 0.7197(3) -0.1332(2) 0.085 Uiso 1 calc R .
H28B H 0.3999(3) 0.7310(3) -0.1911(2) 0.085 Uiso 1 calc R .
H28C H 0.4841(3) 0.5949(3) -0.1608(2) 0.085 Uiso 1 calc R .
C29 C 0.2271(3) 0.6515(2) -0.0761(2) 0.0470(6) Uani 1 d . .
H29A H 0.2705(3) 0.5625(2) -0.0980(2) 0.071 Uiso 1 calc R .
H29B H 0.1801(3) 0.7013(2) -0.1202(2) 0.071 Uiso 1 calc R .
H29C H 0.1616(3) 0.6565(2) -0.0211(2) 0.071 Uiso 1 calc R .
N30 N 0.0400(2) 0.6909(2) 0.21885(11) 0.0288(4) Uani 1 d . .
C31 C -0.0859(2) 0.7782(2) 0.26923(14) 0.0339(5) Uani 1 d . .
H31A H -0.1569(2) 0.7948(2) 0.23275(14) 0.041 Uiso 1 calc R .
C32 C -0.0646(3) 0.9025(2) 0.2857(2) 0.0485(6) Uani 1 d . .
H32A H -0.0318(3) 0.9341(2) 0.2294(2) 0.073 Uiso 1 calc R .
H32B H 0.0024(3) 0.8886(2) 0.3233(2) 0.073 Uiso 1 calc R .
H32C H -0.1506(3) 0.9653(2) 0.3152(2) 0.073 Uiso 1 calc R .
C33 C -0.1368(3) 0.7292(3) 0.3569(2) 0.0517(7) Uani 1 d . .
H33A H -0.1506(3) 0.6487(3) 0.3463(2) 0.078 Uiso 1 calc R .
H33B H -0.2227(3) 0.7920(3) 0.3864(2) 0.078 Uiso 1 calc R .
H33C H -0.0698(3) 0.7153(3) 0.3945(2) 0.078 Uiso 1 calc R .
C34 C 0.0322(2) 0.5735(2) 0.18473(15) 0.0345(5) Uani 1 d . .
H34A H -0.0022(2) 0.5291(2) 0.23576(15) 0.041 Uiso 1 calc R .
C35 C -0.0618(3) 0.5937(3) 0.1190(2) 0.0467(6) Uani 1 d . .
H35A H -0.1531(3) 0.6484(3) 0.1470(2) 0.070 Uiso 1 calc R .
H35B H -0.0645(3) 0.5113(3) 0.1007(2) 0.070 Uiso 1 calc R .
H35C H -0.0279(3) 0.6342(3) 0.0673(2) 0.070 Uiso 1 calc R .
C36 C 0.1743(3) 0.4888(2) 0.1424(2) 0.0458(6) Uani 1 d . .
H36A H 0.2336(3) 0.4766(2) 0.1851(2) 0.069 Uiso 1 calc R .
H36B H 0.2088(3) 0.5291(2) 0.0908(2) 0.069 Uiso 1 calc R .
H36C H 0.1722(3) 0.4062(2) 0.1241(2) 0.069 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 0.0181 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
N30 Mg N1 130.67(8) . . ?
N30 Mg N3 134.56(8) . . ?
N1 Mg N3 94.65(7) . . ?
N1 C1 C2 123.7(2) . . ?
N1 C1 C4 120.1(2) . . ?
C2 C1 C4 116.2(2) . . ?
C1 N1 C6 118.4(2) . . ?
C1 N1 Mg 119.41(14) . . ?
C6 N1 Mg 122.20(13) . . ?
C1 C2 C3 130.8(2) . . ?
N3 C3 C2 123.3(2) . . ?
N3 C3 C5 121.1(2) . . ?
C2 C3 C5 115.6(2) . . ?
C3 N3 C18 119.1(2) . . ?
C3 N3 Mg 120.27(13) . . ?
C18 N3 Mg 120.60(12) . . ?
C7 C6 C11 120.6(2) . . ?
C7 C6 N1 121.2(2) . . ?
C11 C6 N1 118.2(2) . . ?
C8 C7 C6 118.5(2) . . ?
C8 C7 C12 118.8(2) . . ?
C6 C7 C12 122.7(2) . . ?
C9 C8 C7 121.6(2) . . ?
C8 C9 C10 119.6(2) . . ?
C9 C10 C11 121.5(2) . . ?
C10 C11 C6 118.3(2) . . ?
C10 C11 C15 119.5(2) . . ?
C6 C11 C15 122.2(2) . . ?
C7 C12 C13 111.1(2) . . ?
C7 C12 C14 111.6(2) . . ?
C13 C12 C14 110.2(2) . . ?
C17 C15 C16 109.6(2) . . ?
C17 C15 C11 112.4(2) . . ?
C16 C15 C11 111.4(2) . . ?
C23 C18 C19 120.7(2) . . ?
C23 C18 N3 121.2(2) . . ?
C19 C18 N3 118.0(2) . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 C24 120.4(2) . . ?
C18 C19 C24 121.1(2) . . ?
C21 C20 C19 121.4(2) . . ?
C22 C21 C20 119.5(2) . . ?
C21 C22 C23 121.7(2) . . ?
C22 C23 C18 118.2(2) . . ?
C22 C23 C27 118.9(2) . . ?
C18 C23 C27 122.9(2) . . ?
C19 C24 C26 111.2(2) . . ?
C19 C24 C25 113.5(2) . . ?
C26 C24 C25 109.9(2) . . ?
C29 C27 C23 111.0(2) . . ?
C29 C27 C28 108.9(2) . . ?
C23 C27 C28 112.7(2) . . ?
C31 N30 C34 115.6(2) . . ?
C31 N30 Mg 120.51(13) . . ?
C34 N30 Mg 123.31(14) . . ?
N30 C31 C32 108.2(2) . . ?
N30 C31 C33 114.1(2) . . ?
C32 C31 C33 109.4(2) . . ?
N30 C34 C36 108.3(2) . . ?
N30 C34 C35 114.0(2) . . ?
C36 C34 C35 110.2(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 N30 1.938(2) . ?
Mg N1 2.026(2) . ?
Mg N3 2.034(2) . ?
C1 N1 1.333(3) . ?
C1 C2 1.401(3) . ?
C1 C4 1.512(3) . ?
N1 C6 1.441(3) . ?
C2 C3 1.405(3) . ?
C3 N3 1.333(3) . ?
C3 C5 1.511(3) . ?
N3 C18 1.444(3) . ?
C6 C7 1.406(3) . ?
C6 C11 1.409(3) . ?
C7 C8 1.390(3) . ?
C7 C12 1.515(3) . ?
C8 C9 1.375(3) . ?
C9 C10 1.379(4) . ?
C10 C11 1.392(3) . ?
C11 C15 1.525(3) . ?
C12 C13 1.534(4) . ?
C12 C14 1.537(3) . ?
C15 C17 1.518(4) . ?
C15 C16 1.525(4) . ?
C18 C23 1.403(3) . ?
C18 C19 1.409(3) . ?
C19 C20 1.393(3) . ?
C19 C24 1.521(3) . ?
C20 C21 1.380(3) . ?
C21 C22 1.376(3) . ?
C22 C23 1.394(3) . ?
C23 C27 1.522(3) . ?
C24 C26 1.527(3) . ?
C24 C25 1.528(3) . ?
C27 C29 1.519(3) . ?
C27 C28 1.535(3) . ?
N30 C31 1.452(3) . ?
N30 C34 1.457(3) . ?
C31 C32 1.516(3) . ?
C31 C33 1.523(3) . ?
C34 C36 1.518(3) . ?
C34 C35 1.528(3) . ?
