#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:22:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180036 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/30/7033004.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_7033004
loop_
_publ_author_name
'Anga, Srinivas'
'Bhattacharjee, Jayeeta'
'Harinath, Adimulam'
'Panda, Tarun K.'
_publ_section_title
;
 Synthesis, structure and reactivity study of magnesium amidinato
 complexes derived from carbodiimides and
 N,N'-bis(2,6-diisopropylphenyl)-1,4-diaza-butadiene ligands.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              955
_journal_page_last               965
_journal_paper_doi               10.1039/c4dt03074e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C54 H72 Mg2 N4'
_chemical_formula_sum            'C54 H72 Mg2 N4'
_chemical_formula_weight         825.78
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.834(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.618(5)
_cell_length_b                   11.279(5)
_cell_length_c                   19.871(5)
_cell_measurement_reflns_used    5655
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     2376.2(16)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXan (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR 97'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37443
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56447
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Higashi, H. (1995), ABSCOR: Program for Absorption
Correction, Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0460
_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)+(0.0478P)²+0.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                4258
_reflns_number_total             5407
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4dt03074e2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 7033004--7033010.cif.'
_cod_original_cell_volume        2376.2(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7033004
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mg1 Mg 0.95979(4) 0.53408(4) 0.91949(3) 0.01942(13) Uani 1 1 d .
N1 N 1.15214(11) 0.51232(10) 0.96344(7) 0.0192(3) Uani 1 1 d .
N2 N 1.09507(11) 0.61272(10) 1.03759(7) 0.0189(3) Uani 1 1 d .
C1 C 1.18469(13) 0.59136(12) 1.01990(8) 0.0186(3) Uani 1 1 d .
C2 C 1.30182(14) 0.77151(13) 1.01562(9) 0.0216(3) Uani 1 1 d .
C3 C 1.22633(15) 0.77968(13) 0.93244(9) 0.0260(3) Uani 1 1 d .
H3 H 1.1728 0.7173 0.9030 0.031 Uiso 1 1 calc R
C4 C 1.22995(17) 0.87997(14) 0.89285(10) 0.0317(4) Uani 1 1 d .
H4 H 1.1798 0.8838 0.8372 0.038 Uiso 1 1 calc R
C5 C 1.30797(17) 0.97372(14) 0.93609(12) 0.0350(4) Uani 1 1 d .
H5 H 1.3114 1.0403 0.9097 0.042 Uiso 1 1 calc R
C6 C 1.38095(16) 0.96816(14) 1.01884(11) 0.0339(4) Uani 1 1 d .
H6 H 1.4322 1.0319 1.0481 0.041 Uiso 1 1 calc R
C7 C 1.24063(13) 0.47518(12) 0.94066(8) 0.0194(3) Uani 1 1 d .
H7 H 1.2997 0.5405 0.9531 0.023 Uiso 1 1 calc R
C8 C 1.16980(14) 0.45195(13) 0.85089(9) 0.0228(3) Uani 1 1 d .
H8A H 1.1229 0.5223 0.8220 0.027 Uiso 1 1 calc R
H8B H 1.1101 0.3878 0.8369 0.027 Uiso 1 1 calc R
C9 C 1.26225(15) 0.41908(14) 0.82658(9) 0.0264(3) Uani 1 1 d .
H9A H 1.2157 0.4020 0.7697 0.032 Uiso 1 1 calc R
H9B H 1.3177 0.4857 0.8368 0.032 Uiso 1 1 calc R
C10 C 1.34074(15) 0.31121(14) 0.87323(9) 0.0260(3) Uani 1 1 d .
H10A H 1.2861 0.2425 0.8580 0.031 Uiso 1 1 calc R
H10B H 1.4024 0.2955 0.8595 0.031 Uiso 1 1 calc R
C11 C 1.40861(14) 0.33004(14) 0.96323(9) 0.0263(3) Uani 1 1 d .
H11A H 1.4721 0.3912 0.9797 0.032 Uiso 1 1 calc R
H11B H 1.4511 0.2573 0.9907 0.032 Uiso 1 1 calc R
C12 C 1.31704(14) 0.36645(13) 0.98761(9) 0.0234(3) Uani 1 1 d .
H12A H 1.2602 0.3012 0.9777 0.028 Uiso 1 1 calc R
H12B H 1.3641 0.3840 1.0445 0.028 Uiso 1 1 calc R
C13 C 1.10017(13) 0.72673(12) 1.07643(8) 0.0202(3) Uani 1 1 d .
H13 H 1.1693 0.7741 1.0816 0.024 Uiso 1 1 calc R
C14 C 0.97774(15) 0.79515(13) 1.02416(9) 0.0250(3) Uani 1 1 d .
H14A H 0.9072 0.7457 1.0134 0.030 Uiso 1 1 calc R
H14B H 0.9678 0.8136 0.9734 0.030 Uiso 1 1 calc R
C15 C 0.97522(16) 0.91054(14) 1.06403(9) 0.0289(3) Uani 1 1 d .
H15A H 1.0383 0.9645 1.0681 0.035 Uiso 1 1 calc R
H15B H 0.8933 0.9479 1.0308 0.035 Uiso 1 1 calc R
C16 C 1.00085(15) 0.88862(14) 1.14726(9) 0.0282(3) Uani 1 1 d .
H16A H 1.0039 0.9638 1.1720 0.034 Uiso 1 1 calc R
H16B H 0.9328 0.8419 1.1429 0.034 Uiso 1 1 calc R
C17 C 1.12522(16) 0.82338(14) 1.19944(9) 0.0309(4) Uani 1 1 d .
H17A H 1.1379 0.8068 1.2512 0.037 Uiso 1 1 calc R
H17B H 1.1940 0.8734 1.2080 0.037 Uiso 1 1 calc R
C18 C 1.12637(15) 0.70683(13) 1.16016(9) 0.0253(3) Uani 1 1 d .
H18A H 1.2080 0.6691 1.1934 0.030 Uiso 1 1 calc R
H18B H 1.0630 0.6539 1.1567 0.030 Uiso 1 1 calc R
C19 C 0.82972(15) 0.62678(14) 0.81136(9) 0.0273(3) Uani 1 1 d .
H19A H 0.8687 0.6995 0.8091 0.033 Uiso 1 1 calc R
H19B H 0.8109 0.5783 0.7658 0.033 Uiso 1 1 calc R
C20 C 0.71060(14) 0.65581(14) 0.80559(9) 0.0257(3) Uani 1 1 d .
C21 C 0.68708(16) 0.76845(14) 0.82512(9) 0.0296(4) Uani 1 1 d .
H21 H 0.7472 0.8278 0.8406 0.036 Uiso 1 1 calc R
C22 C 0.57689(17) 0.79376(16) 0.82205(10) 0.0350(4) Uani 1 1 d .
H22 H 0.5643 0.8693 0.8352 0.042 Uiso 1 1 calc R
C23 C 0.48549(16) 0.70746(17) 0.79962(10) 0.0365(4) Uani 1 1 d .
H23 H 0.4117 0.7244 0.7976 0.044 Uiso 1 1 calc R
C24 C 0.50588(16) 0.59526(17) 0.78016(10) 0.0350(4) Uani 1 1 d .
H24 H 0.4454 0.5363 0.7650 0.042 Uiso 1 1 calc R
C25 C 0.61620(15) 0.57076(15) 0.78330(9) 0.0297(4) Uani 1 1 d .
H25 H 0.6280 0.4949 0.7701 0.036 Uiso 1 1 calc R
C26 C 1.37815(14) 0.86799(13) 1.05862(10) 0.0267(3) Uani 1 1 d .
H30 H 1.4275 0.8652 1.1143 0.032 Uiso 1 1 calc R
C28 C 1.30759(13) 0.65976(13) 1.06085(8) 0.0212(3) Uani 1 1 d .
H10C H 1.3737 0.6085 1.0665 0.025 Uiso 1 1 calc R
H10D H 1.3299 0.6819 1.1142 0.025 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 0.0030 0.0020 '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'
Mg Mg 0.0490 0.0360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 '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
N1 Mg1 C19 123.96(6) . .
N1 Mg1 N2 107.10(5) . 3_767
C19 Mg1 N2 122.68(6) . 3_767
N1 Mg1 N2 63.35(5) . .
C19 Mg1 N2 126.99(6) . .
N2 Mg1 N2 96.77(5) 3_767 .
C1 N1 C7 121.14(12) . .
C1 N1 Mg1 91.81(9) . .
C7 N1 Mg1 143.29(10) . .
C1 N2 C13 118.37(11) . .
C1 N2 Mg1 117.02(9) . 3_767
C13 N2 Mg1 113.28(9) . 3_767
C1 N2 Mg1 85.81(9) . .
C13 N2 Mg1 133.84(9) . .
Mg1 N2 Mg1 83.23(5) 3_767 .
N1 C1 N2 114.70(12) . .
N1 C1 C28 124.06(12) . .
N2 C1 C28 121.18(12) . .
C3 C2 C26 118.39(14) . .
C3 C2 C28 122.47(13) . .
C26 C2 C28 119.10(14) . .
C4 C3 C2 120.88(15) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C5 C4 C3 120.06(16) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 119.68(15) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C5 C6 C26 120.46(15) . .
C5 C6 H6 119.8 . .
C26 C6 H6 119.8 . .
N1 C7 C8 110.31(12) . .
N1 C7 C12 111.91(11) . .
C8 C7 C12 110.66(12) . .
N1 C7 H7 107.9 . .
C8 C7 H7 107.9 . .
C12 C7 H7 107.9 . .
C7 C8 C9 110.34(12) . .
C7 C8 H8A 109.6 . .
C9 C8 H8A 109.6 . .
C7 C8 H8B 109.6 . .
C9 C8 H8B 109.6 . .
H8A C8 H8B 108.1 . .
C10 C9 C8 110.88(12) . .
C10 C9 H9A 109.5 . .
C8 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
C11 C10 C9 111.66(12) . .
C11 C10 H10A 109.3 . .
C9 C10 H10A 109.3 . .
C11 C10 H10B 109.3 . .
C9 C10 H10B 109.3 . .
H10A C10 H10B 107.9 . .
C10 C11 C12 111.64(13) . .
C10 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
C10 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
C7 C12 C11 110.92(12) . .
C7 C12 H12A 109.5 . .
C11 C12 H12A 109.5 . .
C7 C12 H12B 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 108.0 . .
N2 C13 C14 110.04(12) . .
N2 C13 C18 111.24(12) . .
C14 C13 C18 110.96(12) . .
N2 C13 H13 108.2 . .
C14 C13 H13 108.2 . .
C18 C13 H13 108.2 . .
C13 C14 C15 112.04(13) . .
C13 C14 H14A 109.2 . .
C15 C14 H14A 109.2 . .
C13 C14 H14B 109.2 . .
C15 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
C16 C15 C14 111.81(13) . .
C16 C15 H15A 109.3 . .
C14 C15 H15A 109.3 . .
C16 C15 H15B 109.3 . .
C14 C15 H15B 109.3 . .
H15A C15 H15B 107.9 . .
C17 C16 C15 110.59(13) . .
C17 C16 H16A 109.5 . .
C15 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 108.1 . .
C16 C17 C18 111.02(13) . .
C16 C17 H17A 109.4 . .
C18 C17 H17A 109.4 . .
C16 C17 H17B 109.4 . .
C18 C17 H17B 109.4 . .
H17A C17 H17B 108.0 . .
C13 C18 C17 111.88(12) . .
C13 C18 H18A 109.2 . .
C17 C18 H18A 109.2 . .
C13 C18 H18B 109.2 . .
C17 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
C20 C19 Mg1 112.30(10) . .
C20 C19 H19A 109.1 . .
Mg1 C19 H19A 109.1 . .
C20 C19 H19B 109.1 . .
Mg1 C19 H19B 109.1 . .
H19A C19 H19B 107.9 . .
C25 C20 C21 115.80(15) . .
C25 C20 C19 121.76(15) . .
C21 C20 C19 122.39(15) . .
C22 C21 C20 122.00(16) . .
C22 C21 H21 119.0 . .
C20 C21 H21 119.0 . .
C23 C22 C21 120.60(16) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C24 118.86(16) . .
C22 C23 H23 120.6 . .
C24 C23 H23 120.6 . .
C25 C24 C23 120.16(17) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C20 122.57(16) . .
C24 C25 H25 118.7 . .
C20 C25 H25 118.7 . .
C6 C26 C2 120.48(15) . .
C6 C26 H30 119.8 . .
C2 C26 H30 119.8 . .
C1 C28 C2 113.34(12) . .
C1 C28 H10C 108.9 . .
C2 C28 H10C 108.9 . .
C1 C28 H10D 108.9 . .
C2 C28 H10D 108.9 . .
H10C C28 H10D 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N1 2.1012(16) .
Mg1 C19 2.1399(17) .
Mg1 N2 2.1420(14) 3_767
Mg1 N2 2.2054(14) .
N1 C1 1.3125(18) .
N1 C7 1.4749(17) .
N2 C1 1.3753(18) .
N2 C13 1.4831(18) .
N2 Mg1 2.1420(14) 3_767
C1 C28 1.515(2) .
C2 C3 1.393(2) .
C2 C26 1.396(2) .
C2 C28 1.527(2) .
C3 C4 1.393(2) .
C3 H3 0.9300 .
C4 C5 1.381(2) .
C4 H4 0.9300 .
C5 C6 1.383(3) .
C5 H5 0.9300 .
C6 C26 1.390(2) .
C6 H6 0.9300 .
C7 C8 1.523(2) .
C7 C12 1.526(2) .
C7 H7 0.9800 .
C8 C9 1.530(2) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.525(2) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.522(2) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.531(2) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.523(2) .
C13 C18 1.527(2) .
C13 H13 0.9800 .
C14 C15 1.533(2) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.524(2) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.521(2) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.533(2) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.481(2) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C25 1.401(2) .
C20 C21 1.406(2) .
C21 C22 1.388(2) .
C21 H21 0.9300 .
C22 C23 1.385(3) .
C22 H22 0.9300 .
C23 C24 1.388(3) .
C23 H23 0.9300 .
C24 C25 1.387(2) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 H30 0.9300 .
C28 H10C 0.9700 .
C28 H10D 0.9700 .
