#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/30/7013019.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_7013019
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            'C79 H108 Mg2 N4 O4'
_chemical_formula_weight         1226.31
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7581(5)
_cell_length_b                   19.4442(8)
_cell_length_c                   21.618(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      11.20
_cell_volume                     7464.5(8)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3221
_diffrn_reflns_theta_max         63.98
_diffrn_reflns_theta_min         3.94
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.00049(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.074
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3072
_refine_ls_number_restraints     184
_refine_ls_restrained_S_all      1.089
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_obs          0.0519
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0798P)²+3.9085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1492
_refine_ls_wR_factor_obs         0.1368
_reflns_number_observed          2670
_reflns_number_total             3221
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b303550f.txt
_cod_data_source_block           Compound_15
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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^)+(0.0798P)^2^+3.9085P] 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^)+(0.0798P)^2^+3.9085P] 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        7464.4(8)
_cod_original_sg_symbol_H-M      Cmca
_cod_original_formula_sum        'C79 H108 N4 O4 Mg2'
_cod_database_code               7013019
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mg Mg 0.5000 0.05587(4) 0.08365(4) 0.0294(2) Uani 1 d S .
C1 C 0.42799(11) 0.07497(10) 0.20547(9) 0.0403(4) Uani 1 d . .
N1 N 0.41511(9) 0.07405(8) 0.14495(7) 0.0358(4) Uani 1 d . .
C2 C 0.5000 0.07192(15) 0.23222(12) 0.0426(6) Uani 1 d S .
H2A H 0.5000 0.06693(15) 0.27593(12) 0.051 Uiso 1 calc SR .
C3 C 0.36327(13) 0.08113(14) 0.25097(12) 0.0610(6) Uani 1 d . .
H3A H 0.36339(13) 0.12719(14) 0.26937(12) 0.091 Uiso 1 d R .
H3B H 0.36909(13) 0.04660(14) 0.28365(12) 0.091 Uiso 1 d R .
H3C H 0.31552(13) 0.07356(14) 0.22928(12) 0.091 Uiso 1 d R .
C4 C 0.33900(11) 0.08386(11) 0.12344(9) 0.0432(5) Uani 1 d . .
C5 C 0.31247(13) 0.15072(13) 0.11385(12) 0.0596(6) Uani 1 d . .
C6 C 0.2386(2) 0.1592(2) 0.09302(14) 0.0758(8) Uani 1 d . .
H6A H 0.2193(2) 0.2042(2) 0.08701(14) 0.091 Uiso 1 calc R .
C7 C 0.19375(14) 0.1039(2) 0.08117(13) 0.0769(9) Uani 1 d . .
H7A H 0.14336(14) 0.1108(2) 0.06778(13) 0.092 Uiso 1 calc R .
C8 C 0.22098(13) 0.0385(2) 0.08847(12) 0.0667(7) Uani 1 d . .
H8A H 0.18942(13) 0.0005(2) 0.07891(12) 0.080 Uiso 1 calc R .
C9 C 0.29396(12) 0.02644(13) 0.10962(9) 0.0490(5) Uani 1 d . .
C10 C 0.3616(2) 0.21332(14) 0.1240(2) 0.0851(10) Uani 1 d . .
H10A H 0.4133(2) 0.19703(14) 0.1351(2) 0.102 Uiso 1 calc R .
C11 C 0.3320(3) 0.2570(2) 0.1776(2) 0.133(2) Uani 1 d . .
H11A H 0.3647(3) 0.2972(2) 0.1832(2) 0.200 Uiso 1 calc R .
H11B H 0.3317(3) 0.2295(2) 0.2156(2) 0.200 Uiso 1 calc R .
H11C H 0.2807(3) 0.2724(2) 0.1683(2) 0.200 Uiso 1 calc R .
C12 C 0.3677(2) 0.2569(2) 0.0658(2) 0.1141(14) Uani 1 d . .
H12A H 0.3998(2) 0.2969(2) 0.0741(2) 0.171 Uiso 1 calc R .
H12B H 0.3175(2) 0.2725(2) 0.0534(2) 0.171 Uiso 1 calc R .
H12C H 0.3898(2) 0.2294(2) 0.0325(2) 0.171 Uiso 1 calc R .
C13 C 0.32256(14) -0.04658(12) 0.11760(10) 0.0541(6) Uani 1 d . .
H13A H 0.37832(14) -0.04384(12) 0.12360(10) 0.065 Uiso 1 calc R .
C14 C 0.3086(2) -0.0913(2) 0.06126(14) 0.0777(8) Uani 1 d . .
H14A H 0.3281(2) -0.1377(2) 0.06897(14) 0.117 Uiso 1 calc R .
H14B H 0.3343(2) -0.0714(2) 0.02535(14) 0.117 Uiso 1 calc R .
H14C H 0.2544(2) -0.0938(2) 0.05306(14) 0.117 Uiso 1 calc R .
C15 C 0.2896(3) -0.0801(2) 0.1753(2) 0.1078(14) Uani 1 d . .
H15A H 0.2991(3) -0.0506(2) 0.2113(2) 0.162 Uiso 1 calc R .
H15B H 0.3134(3) -0.1250(2) 0.1818(2) 0.162 Uiso 1 calc R .
H15C H 0.2353(3) -0.0863(2) 0.1700(2) 0.162 Uiso 1 calc R .
C16 C 0.5000 0.10102(12) -0.04402(12) 0.0349(6) Uani 1 d S .
O16 O 0.5000 0.11753(9) 0.01208(8) 0.0401(4) Uani 1 d S .
O17 O 0.5000 0.03983(9) -0.06214(9) 0.0434(5) Uani 1 d S .
C18 C 0.5000 0.2251(2) -0.0741(2) 0.0589(9) Uani 1 d S .
H18A H 0.5000 0.2369(2) -0.0314(2) 0.071 Uiso 1 calc SR .
C19 C 0.5000 0.2766(2) -0.1188(2) 0.0825(13) Uani 1 d S .
H19A H 0.5000 0.3235(2) -0.1067(2) 0.099 Uiso 1 calc SR .
C20 C 0.5000 0.2595(2) -0.1803(2) 0.091(2) Uani 1 d S .
H20A H 0.5000 0.2947(2) -0.2107(2) 0.110 Uiso 1 calc SR .
C21 C 0.5000 0.1917(2) -0.1983(2) 0.0843(13) Uani 1 d S .
H21A H 0.5000 0.1803(2) -0.2410(2) 0.101 Uiso 1 calc SR .
C22 C 0.5000 0.1399(2) -0.15393(14) 0.0601(9) Uani 1 d S .
H22A H 0.5000 0.0930(2) -0.16634(14) 0.072 Uiso 1 calc SR .
C23 C 0.5000 0.15668(14) -0.09168(13) 0.0432(6) Uani 1 d S .
C31 C -0.0371(21) 0.0773(21) -0.1448(13) 0.151(9) Uani 0.25 d PDU -1
H31A H -0.0324(21) 0.0656(21) -0.1888(13) 0.227 Uiso 0.25 calc PR -1
H31B H -0.0210(21) 0.1250(21) -0.1383(13) 0.227 Uiso 0.25 calc PR -1
H31C H -0.0897(21) 0.0722(21) -0.1319(13) 0.227 Uiso 0.25 calc PR -1
C32 C 0.0117(21) 0.0301(11) -0.1072(8) 0.162(8) Uani 0.25 d PDU -1
H32A H 0.0651(21) 0.0348(11) -0.1197(8) 0.195 Uiso 0.25 calc PR -1
H32B H -0.0038(21) -0.0183(11) -0.1133(8) 0.195 Uiso 0.25 calc PR -1
C33 C 0.0019(45) 0.0508(9) -0.0404(6) 0.167(7) Uani 0.50 d SPDU -1
H33A H 0.0490(45) 0.0704(9) -0.0234(6) 0.201 Uiso 0.25 calc PR -1
H33B H -0.0391(45) 0.0850(9) -0.0359(6) 0.201 Uiso 0.25 calc PR -1
C34 C -0.0179(14) -0.0153(12) -0.0089(7) 0.169(8) Uani 0.25 d PDU -1
H34A H -0.0721(14) -0.0257(12) -0.0141(7) 0.202 Uiso 0.25 calc PR -1
H34B H 0.0119(14) -0.0538(12) -0.0263(7) 0.202 Uiso 0.25 calc PR -1
C35 C 0.0006(36) -0.0052(9) 0.0579(7) 0.145(5) Uani 0.50 d SPDU -1
H35A H -0.0297(36) 0.0326(9) 0.0759(7) 0.174 Uiso 0.25 calc PR -1
H35B H 0.0547(36) 0.0053(9) 0.0635(7) 0.174 Uiso 0.25 calc PR -1
C36 C -0.0197(17) -0.0735(11) 0.0869(9) 0.175(8) Uani 0.25 d PDU -1
H36A H -0.0749(17) -0.0777(11) 0.0917(9) 0.210 Uiso 0.25 calc PR -1
H36B H -0.0014(17) -0.1120(11) 0.0610(9) 0.210 Uiso 0.50 calc SPR -1
C37 C 0.0186(23) -0.0736(18) 0.1489(11) 0.145(9) Uani 0.25 d PDU -1
H37A H 0.0077(23) -0.1169(18) 0.1704(11) 0.218 Uiso 0.25 calc PR -1
H37B H 0.0000(23) -0.0350(18) 0.1737(11) 0.218 Uiso 0.50 calc SPR -1
H37C H 0.0731(23) -0.0691(18) 0.1432(11) 0.218 Uiso 0.25 calc PR -1
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'
O O 0.0492 0.0322 '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
O17 Mg O16 113.74(9) 9_655 . ?
O17 Mg N1 109.02(6) 9_655 12_655 ?
O16 Mg N1 114.06(6) . 12_655 ?
O17 Mg N1 109.02(6) 9_655 . ?
O16 Mg N1 114.06(6) . . ?
N1 Mg N1 95.42(9) 12_655 . ?
N1 C1 C2 124.2(2) . . ?
N1 C1 C3 120.6(2) . . ?
C2 C1 C3 115.2(2) . . ?
C1 N1 C4 118.5(2) . . ?
C1 N1 Mg 121.02(13) . . ?
C4 N1 Mg 120.45(12) . . ?
C1 C2 C1 131.1(2) 12_655 . ?
C5 C4 C9 121.0(2) . . ?
C5 C4 N1 119.1(2) . . ?
C9 C4 N1 119.8(2) . . ?
C6 C5 C4 118.3(2) . . ?
C6 C5 C10 119.6(2) . . ?
C4 C5 C10 122.1(2) . . ?
C7 C6 C5 121.2(3) . . ?
C6 C7 C8 120.3(2) . . ?
C7 C8 C9 121.5(3) . . ?
C8 C9 C4 117.7(2) . . ?
C8 C9 C13 120.4(2) . . ?
C4 C9 C13 121.9(2) . . ?
C5 C10 C12 111.7(3) . . ?
C5 C10 C11 111.0(3) . . ?
C12 C10 C11 110.0(3) . . ?
C14 C13 C9 113.0(2) . . ?
C14 C13 C15 110.4(2) . . ?
C9 C13 C15 111.4(2) . . ?
O17 C16 O16 123.1(2) . . ?
O17 C16 C23 118.2(2) . . ?
O16 C16 C23 118.8(2) . . ?
C16 O16 Mg 127.4(2) . . ?
C16 O17 Mg 175.8(2) . 9_655 ?
C23 C18 C19 120.0(4) . . ?
C20 C19 C18 120.0(4) . . ?
C19 C20 C21 120.4(3) . . ?
C20 C21 C22 120.0(4) . . ?
C23 C22 C21 119.9(4) . . ?
C18 C23 C22 119.6(3) . . ?
C18 C23 C16 120.4(3) . . ?
C22 C23 C16 120.0(3) . . ?
C31 C32 C33 106.7(17) . . ?
C34 C33 C32 103.5(14) . . ?
C35 C34 C33 106.0(12) . . ?
C34 C35 C36 103.4(15) . . ?
C37 C36 C35 105.3(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
Mg O17 1.918(2) 9_655 ?
Mg O16 1.958(2) . ?
Mg N1 2.038(2) 12_655 ?
Mg N1 2.038(2) . ?
C1 N1 1.328(2) . ?
C1 C2 1.405(2) . ?
C1 C3 1.518(3) . ?
N1 C4 1.442(2) . ?
C2 C1 1.405(2) 12_655 ?
C4 C5 1.398(3) . ?
C4 C9 1.406(3) . ?
C5 C6 1.397(4) . ?
C5 C10 1.513(4) . ?
C6 C7 1.361(4) . ?
C7 C8 1.370(4) . ?
C8 C9 1.394(3) . ?
C9 C13 1.518(3) . ?
C10 C12 1.520(5) . ?
C10 C11 1.530(5) . ?
C13 C14 1.517(3) . ?
C13 C15 1.524(4) . ?
C16 O17 1.253(3) . ?
C16 O16 1.254(3) . ?
C16 C23 1.494(3) . ?
O17 Mg 1.918(2) 9_655 ?
C18 C23 1.383(4) . ?
C18 C19 1.392(5) . ?
C19 C20 1.370(7) . ?
C20 C21 1.373(7) . ?
C21 C22 1.391(5) . ?
C22 C23 1.385(4) . ?
C31 C32 1.502(10) . ?
C32 C33 1.510(10) . ?
C33 C34 1.497(10) . ?
C34 C35 1.492(10) . ?
C35 C36 1.512(10) . ?
C36 C37 1.505(10) . ?
