#------------------------------------------------------------------------------
#$Date: 2019-11-28 17:13:13 +0100 (jue 28 de nov de 2019) $
#$Revision: 244248 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/85/7238596.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_7238596
loop_
_publ_author_name
'Lin, Miaoshui'
'Liu, Wei'
'Chen, Zhou'
'Yang, Lijuan'
'Pei, Hao'
'Wu, Jian'
'Wan, Xiaoyu'
'Lei, Tao'
'Li, Yahong'
_publ_section_title
;
 Magnesium complexes supported by pyrrolyl ligands: syntheses,
 characterizations, and catalytic activities towards the polymerization of
 ε-caprolactone
;
_journal_issue                   8
_journal_name_full               'RSC Advances'
_journal_page_first              3451
_journal_paper_doi               10.1039/c2ra01235a
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C32 H38 Mg N4 O2'
_chemical_formula_sum            'C32 H38 Mg N4 O2'
_chemical_formula_weight         534.97
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-97
_cell_angle_alpha                84.02(3)
_cell_angle_beta                 76.88(3)
_cell_angle_gamma                89.43(3)
_cell_formula_units_Z            2
_cell_length_a                   10.453(2)
_cell_length_b                   11.456(2)
_cell_length_c                   12.516(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1451.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26473
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.9677
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7247
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0716P)²+0.6113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                5786
_reflns_number_total             7247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra01235a.txt
_cod_data_source_block           t4
_cod_original_cell_volume        1451.7(5)
_cod_database_code               7238596
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mg1 Mg 0.92924(5) 0.22799(4) 0.23155(4) 0.03212(15) Uani 1 1 d .
N4 N 1.04564(14) 0.22704(12) 0.35882(11) 0.0346(3) Uani 1 1 d .
N2 N 0.75552(14) 0.19657(12) 0.36774(11) 0.0347(3) Uani 1 1 d .
N1 N 0.86341(15) 0.40319(12) 0.25322(12) 0.0373(3) Uani 1 1 d .
O2 O 0.82362(16) 0.21059(11) 0.10562(11) 0.0516(4) Uani 1 1 d .
N3 N 0.99076(14) 0.04854(12) 0.24254(11) 0.0358(3) Uani 1 1 d .
O1 O 1.09219(15) 0.27991(12) 0.09758(11) 0.0520(4) Uani 1 1 d .
C7 C 0.62227(16) 0.01932(14) 0.36971(13) 0.0340(3) Uani 1 1 d .
C19 C 1.17973(18) 0.39809(15) 0.37546(15) 0.0394(4) Uani 1 1 d .
C17 C 1.08280(17) 0.12257(15) 0.38375(14) 0.0379(4) Uani 1 1 d .
H17 H 1.1247 0.1081 0.4418 0.045 Uiso 1 1 calc R
C6 C 0.70215(18) 0.08609(15) 0.43061(14) 0.0393(4) Uani 1 1 d .
H6A H 0.6471 0.1025 0.5008 0.047 Uiso 1 1 calc R
H6B H 0.7739 0.0376 0.4456 0.047 Uiso 1 1 calc R
C4 C 0.76363(17) 0.40352(15) 0.34646(15) 0.0380(4) Uani 1 1 d .
C5 C 0.71194(17) 0.29351(15) 0.40407(14) 0.0387(4) Uani 1 1 d .
H5 H 0.6463 0.2922 0.4683 0.046 Uiso 1 1 calc R
C18 C 1.06431(19) 0.31793(16) 0.42869(15) 0.0418(4) Uani 1 1 d .
H18A H 1.0777 0.2805 0.4984 0.050 Uiso 1 1 calc R
H18B H 0.9853 0.3643 0.4441 0.050 Uiso 1 1 calc R
C13 C 0.98132(19) -0.05725(15) 0.20602(16) 0.0424(4) Uani 1 1 d .
H13 H 0.9385 -0.0702 0.1507 0.051 Uiso 1 1 calc R
C16 C 1.06067(16) 0.02797(14) 0.32347(14) 0.0355(3) Uani 1 1 d .
C15 C 1.09391(19) -0.08999(15) 0.33646(16) 0.0439(4) Uani 1 1 d .
H15 H 1.1407 -0.1251 0.3858 0.053 Uiso 1 1 calc R
C12 C 0.64378(19) -0.09851(16) 0.35805(16) 0.0454(4) Uani 1 1 d .
H12 H 0.7101 -0.1365 0.3861 0.054 Uiso 1 1 calc R
C8 C 0.52324(18) 0.07393(16) 0.32681(15) 0.0422(4) Uani 1 1 d .
H8 H 0.5075 0.1532 0.3336 0.051 Uiso 1 1 calc R
C3 C 0.7312(2) 0.51789(17) 0.36974(18) 0.0489(5) Uani 1 1 d .
H3 H 0.6676 0.5406 0.4285 0.059 Uiso 1 1 calc R
C14 C 1.04302(19) -0.14434(15) 0.26080(17) 0.0455(4) Uani 1 1 d .
H14 H 1.0490 -0.2233 0.2491 0.055 Uiso 1 1 calc R
C1 C 0.8915(2) 0.51802(15) 0.21894(17) 0.0455(4) Uani 1 1 d .
H1 H 0.9556 0.5448 0.1568 0.055 Uiso 1 1 calc R
C24 C 1.1639(2) 0.51746(16) 0.35193(17) 0.0475(4) Uani 1 1 d .
H24 H 1.0802 0.5490 0.3675 0.057 Uiso 1 1 calc R
C9 C 0.4472(2) 0.01169(19) 0.27380(17) 0.0498(5) Uani 1 1 d .
H9 H 0.3809 0.0493 0.2455 0.060 Uiso 1 1 calc R
C32 C 0.7747(2) 0.10739(18) 0.07132(17) 0.0506(5) Uani 1 1 d .
H32A H 0.7337 0.0541 0.1350 0.061 Uiso 1 1 calc R
H32B H 0.8459 0.0669 0.0264 0.061 Uiso 1 1 calc R
C2 C 0.8131(2) 0.59103(16) 0.2877(2) 0.0527(5) Uani 1 1 d .
H2 H 0.8150 0.6727 0.2803 0.063 Uiso 1 1 calc R
C10 C 0.4700(2) -0.10558(19) 0.26313(17) 0.0534(5) Uani 1 1 d .
H10 H 0.4192 -0.1473 0.2276 0.064 Uiso 1 1 calc R
C20 C 1.3056(2) 0.35366(18) 0.3515(2) 0.0538(5) Uani 1 1 d .
H20 H 1.3180 0.2738 0.3671 0.065 Uiso 1 1 calc R
C11 C 0.5679(2) -0.16071(19) 0.30523(19) 0.0559(5) Uani 1 1 d .
H11 H 0.5834 -0.2399 0.2983 0.067 Uiso 1 1 calc R
C23 C 1.2710(3) 0.59029(18) 0.3056(2) 0.0621(6) Uani 1 1 d .
H23 H 1.2591 0.6704 0.2910 0.074 Uiso 1 1 calc R
C21 C 1.4128(2) 0.4260(2) 0.3047(2) 0.0647(6) Uani 1 1 d .
H21 H 1.4967 0.3949 0.2893 0.078 Uiso 1 1 calc R
C22 C 1.3952(3) 0.5446(2) 0.2810(2) 0.0675(6) Uani 1 1 d .
H22 H 1.4670 0.5935 0.2486 0.081 Uiso 1 1 calc R
C25 C 1.1770(3) 0.3780(2) 0.0844(2) 0.0692(7) Uani 1 1 d U
H25A H 1.1818 0.4010 0.1558 0.083 Uiso 1 1 calc R
H25B H 1.1448 0.4439 0.0432 0.083 Uiso 1 1 calc R
C29 C 0.7862(5) 0.3086(2) 0.0403(3) 0.1177(16) Uani 1 1 d .
H29A H 0.7640 0.3740 0.0841 0.141 Uiso 1 1 calc R
H29B H 0.8584 0.3328 -0.0216 0.141 Uiso 1 1 calc R
C26 C 1.3067(3) 0.3443(4) 0.0245(4) 0.1404(17) Uani 1 1 d U
H26A H 1.3359 0.3964 -0.0428 0.168 Uiso 1 1 calc R
H26B H 1.3704 0.3478 0.0697 0.168 Uiso 1 1 calc R
C28 C 1.1523(3) 0.2038(2) 0.0180(2) 0.0930(11) Uani 1 1 d .
H28A H 1.1228 0.2214 -0.0499 0.112 Uiso 1 1 calc R
H28B H 1.1306 0.1225 0.0457 0.112 Uiso 1 1 calc R
C30 C 0.6780(4) 0.2760(3) 0.0022(4) 0.1253(16) Uani 1 1 d .
H30A H 0.6845 0.3114 -0.0727 0.150 Uiso 1 1 calc R
H30B H 0.5978 0.3024 0.0485 0.150 Uiso 1 1 calc R
C27 C 1.2921(4) 0.2246(4) -0.0009(4) 0.1376(17) Uani 1 1 d U
H27A H 1.3348 0.2164 -0.0770 0.165 Uiso 1 1 calc R
H27B H 1.3305 0.1695 0.0468 0.165 Uiso 1 1 calc R
C31 C 0.6760(3) 0.1480(3) 0.0056(3) 0.0844(9) Uani 1 1 d .
H31A H 0.7006 0.1238 -0.0682 0.101 Uiso 1 1 calc R
H31B H 0.5893 0.1162 0.0412 0.101 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 0.0033 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'
O O 0.0106 0.0060 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 Mg1 O1 94.63(6)
N1 Mg1 O2 93.07(6)
O1 Mg1 O2 85.23(7)
N1 Mg1 N3 169.32(6)
O1 Mg1 N3 92.66(7)
O2 Mg1 N3 95.30(6)
N1 Mg1 N2 78.65(6)
O1 Mg1 N2 173.25(6)
O2 Mg1 N2 94.34(6)
N3 Mg1 N2 94.09(6)
N1 Mg1 N4 92.95(6)
O1 Mg1 N4 94.17(6)
O2 Mg1 N4 173.98(6)
N3 Mg1 N4 78.74(6)
N2 Mg1 N4 86.95(6)
C17 N4 C18 117.81(15)
C17 N4 Mg1 110.52(11)
C18 N4 Mg1 130.62(11)
C5 N2 C6 118.70(15)
C5 N2 Mg1 110.80(12)
C6 N2 Mg1 129.49(11)
C1 N1 C4 104.80(15)
C1 N1 Mg1 144.26(13)
C4 N1 Mg1 110.22(11)
C29 O2 C32 106.87(17)
C29 O2 Mg1 123.01(14)
C32 O2 Mg1 130.10(12)
C13 N3 C16 104.73(14)
C13 N3 Mg1 144.75(13)
C16 N3 Mg1 110.32(10)
C25 O1 C28 106.89(18)
C25 O1 Mg1 128.31(12)
C28 O1 Mg1 123.32(14)
C12 C7 C8 118.35(17)
C12 C7 C6 120.86(16)
C8 C7 C6 120.76(15)
C24 C19 C20 118.34(19)
C24 C19 C18 121.42(17)
C20 C19 C18 120.22(17)
N4 C17 C16 120.97(16)
N2 C6 C7 112.16(14)
N1 C4 C3 110.91(17)
N1 C4 C5 118.70(15)
C3 C4 C5 130.38(17)
N2 C5 C4 120.50(16)
N4 C18 C19 112.42(15)
N3 C13 C14 112.04(16)
N3 C16 C15 110.94(15)
N3 C16 C17 119.09(14)
C15 C16 C17 129.89(17)
C14 C15 C16 106.09(16)
C7 C12 C11 120.93(19)
C7 C8 C9 120.76(17)
C2 C3 C4 106.18(18)
C15 C14 C13 106.20(15)
N1 C1 C2 111.84(18)
C23 C24 C19 120.8(2)
C10 C9 C8 120.05(19)
O2 C32 C31 106.63(19)
C3 C2 C1 106.27(16)
C11 C10 C9 119.75(18)
C21 C20 C19 121.1(2)
C10 C11 C12 120.15(19)
C22 C23 C24 120.2(2)
C20 C21 C22 119.9(2)
C23 C22 C21 119.7(2)
O1 C25 C26 107.5(2)
C30 C29 O2 108.6(3)
C27 C26 C25 106.1(3)
O1 C28 C27 105.9(3)
C29 C30 C31 108.0(3)
C28 C27 C26 105.6(3)
C30 C31 C32 104.7(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mg1 N1 2.1393(15)
Mg1 O1 2.1406(16)
Mg1 O2 2.1455(15)
Mg1 N3 2.1480(15)
Mg1 N2 2.1938(17)
Mg1 N4 2.2124(16)
N4 C17 1.284(2)
N4 C18 1.469(2)
N2 C5 1.284(2)
N2 C6 1.463(2)
N1 C1 1.354(2)
N1 C4 1.378(2)
O2 C29 1.424(3)
O2 C32 1.435(2)
N3 C13 1.351(2)
N3 C16 1.378(2)
O1 C25 1.411(3)
O1 C28 1.426(3)
C7 C12 1.384(2)
C7 C8 1.386(2)
C7 C6 1.512(2)
C19 C24 1.385(3)
C19 C20 1.385(3)
C19 C18 1.507(3)
C17 C16 1.432(2)
C4 C3 1.394(2)
C4 C5 1.431(3)
C13 C14 1.388(3)
C16 C15 1.394(2)
C15 C14 1.388(3)
C12 C11 1.386(3)
C8 C9 1.389(3)
C3 C2 1.387(3)
C1 C2 1.389(3)
C24 C23 1.382(3)
C9 C10 1.377(3)
C32 C31 1.502(3)
C10 C11 1.374(3)
C20 C21 1.380(3)
C23 C22 1.375(4)
C21 C22 1.380(3)
C25 C26 1.462(4)
C29 C30 1.391(5)
C26 C27 1.456(5)
C28 C27 1.445(5)
C30 C31 1.463(5)
