#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:20:24 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/61/1516151.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_1516151
loop_
_publ_author_name
'Wang, Yang'
'Liu, Bo'
'Wang, Xue'
'Zhao, Wei'
'Liu, Dongtao'
'Liu, Xinli'
'Cui, Dongmei'
_publ_section_title
;
 Immortal ring-opening polymerization of ε-caprolactone by a neat
 magnesium catalyst system: an approach to obtain block and amphiphilic
 star polymers in situ
;
_journal_issue                   15
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4580
_journal_paper_doi               10.1039/c4py00384e
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C46 H46 Mg O4'
_chemical_formula_weight         687.14
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.3890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0981(16)
_cell_length_b                   9.6221(8)
_cell_length_c                   22.024(3)
_cell_measurement_temperature    144.5(2)
_cell_volume                     3817.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      144.5(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9382
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9567
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0437
_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)+(0.0544P)²+1.9136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                2535
_reflns_number_total             3401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4py00384e2.cif
_cod_data_source_block           wyy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1516151.cif.
;
_cod_original_cell_volume        3817.8(6)
_cod_original_sg_symbol_H-M      C2/C
_cod_database_code               1516151
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.0000 0.21538(9) 0.2500 0.0356(2) Uani 1 2 d S
O1 O 0.05970(7) 0.28727(13) 0.20558(6) 0.0391(3) Uani 1 1 d .
O2 O 0.07361(8) 0.07655(16) 0.30477(8) 0.0601(4) Uani 1 1 d .
C1 C 0.05166(9) 0.3627(2) 0.15008(8) 0.0337(4) Uani 1 1 d .
C2 C -0.03185(10) 0.3736(2) 0.11102(9) 0.0361(4) Uani 1 1 d .
C3 C -0.07775(10) 0.4422(2) 0.13936(9) 0.0416(5) Uani 1 1 d .
H3 H -0.0568 0.4848 0.1792 0.050 Uiso 1 1 calc R
C4 C -0.15381(11) 0.4476(2) 0.10915(11) 0.0490(5) Uani 1 1 d .
H4 H -0.1835 0.4928 0.1289 0.059 Uiso 1 1 calc R
C5 C -0.18565(11) 0.3862(2) 0.04983(11) 0.0524(6) Uani 1 1 d .
H5 H -0.2368 0.3901 0.0294 0.063 Uiso 1 1 calc R
C6 C -0.14127(11) 0.3190(2) 0.02101(11) 0.0531(6) Uani 1 1 d .
H6 H -0.1625 0.2780 -0.0192 0.064 Uiso 1 1 calc R
C7 C -0.06497(10) 0.3120(2) 0.05152(9) 0.0441(5) Uani 1 1 d .
H7 H -0.0357 0.2653 0.0317 0.053 Uiso 1 1 calc R
C8 C 0.09343(9) 0.29012(19) 0.10927(8) 0.0334(4) Uani 1 1 d .
C9 C 0.11808(10) 0.1553(2) 0.12257(10) 0.0431(5) Uani 1 1 d .
H9 H 0.1098 0.1083 0.1564 0.052 Uiso 1 1 calc R
C10 C 0.15497(12) 0.0888(2) 0.08630(10) 0.0534(6) Uani 1 1 d .
H10 H 0.1711 -0.0022 0.0960 0.064 Uiso 1 1 calc R
C11 C 0.16783(12) 0.1564(2) 0.03616(10) 0.0525(6) Uani 1 1 d .
H11 H 0.1927 0.1118 0.0118 0.063 Uiso 1 1 calc R
C12 C 0.14362(12) 0.2905(2) 0.02236(10) 0.0488(5) Uani 1 1 d .
H12 H 0.1519 0.3370 -0.0116 0.059 Uiso 1 1 calc R
C13 C 0.10720(10) 0.3567(2) 0.05837(9) 0.0421(5) Uani 1 1 d .
H13 H 0.0914 0.4479 0.0485 0.051 Uiso 1 1 calc R
C14 C 0.08634(9) 0.5084(2) 0.16677(8) 0.0358(4) Uani 1 1 d .
C15 C 0.06047(11) 0.6252(2) 0.12906(10) 0.0443(5) Uani 1 1 d .
H15 H 0.0175 0.6188 0.0935 0.053 Uiso 1 1 calc R
C16 C 0.09733(12) 0.7504(2) 0.14338(11) 0.0538(6) Uani 1 1 d .
H16 H 0.0791 0.8271 0.1172 0.065 Uiso 1 1 calc R
C17 C 0.16046(13) 0.7631(2) 0.19563(12) 0.0597(6) Uani 1 1 d .
H17 H 0.1854 0.8476 0.2047 0.072 Uiso 1 1 calc R
C18 C 0.18678(12) 0.6493(3) 0.23474(11) 0.0570(6) Uani 1 1 d .
H18 H 0.2293 0.6573 0.2706 0.068 Uiso 1 1 calc R
C19 C 0.14979(10) 0.5227(2) 0.22057(9) 0.0447(5) Uani 1 1 d .
H19 H 0.1676 0.4468 0.2473 0.054 Uiso 1 1 calc R
C21 C 0.05641(17) -0.0347(3) 0.34154(15) 0.0817(8) Uani 1 1 d .
H21A H 0.0093 -0.0776 0.3178 0.098 Uiso 1 1 calc R
H21B H 0.0540 -0.0004 0.3822 0.098 Uiso 1 1 calc R
C22 C 0.11798(19) -0.1346(3) 0.35209(15) 0.0925(10) Uani 1 1 d .
H22A H 0.1093 -0.1964 0.3155 0.111 Uiso 1 1 calc R
H22B H 0.1248 -0.1895 0.3906 0.111 Uiso 1 1 calc R
C23 C 0.18374(17) -0.0423(3) 0.35964(14) 0.0921(10) Uani 1 1 d .
H23A H 0.2065 -0.0139 0.4041 0.110 Uiso 1 1 calc R
H23B H 0.2206 -0.0896 0.3457 0.110 Uiso 1 1 calc R
C24 C 0.15265(12) 0.0797(3) 0.31775(13) 0.0674(7) Uani 1 1 d .
H24A H 0.1736 0.1653 0.3395 0.081 Uiso 1 1 calc R
H24B H 0.1638 0.0735 0.2780 0.081 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Mg1 O1 136.45(9) . 2
O1 Mg1 O2 110.93(6) . 2
O1 Mg1 O2 97.64(5) 2 2
O1 Mg1 O2 97.64(5) . .
O1 Mg1 O2 110.93(6) 2 .
O2 Mg1 O2 97.32(10) 2 .
C1 O1 Mg1 138.52(11) . .
C24 O2 C21 108.83(18) . .
C24 O2 Mg1 125.42(13) . .
C21 O2 Mg1 125.56(14) . .
O1 C1 C14 110.66(14) . .
O1 C1 C2 108.58(13) . .
C14 C1 C2 110.72(15) . .
O1 C1 C8 110.33(14) . .
C14 C1 C8 106.53(13) . .
C2 C1 C8 110.02(14) . .
C7 C2 C3 117.85(17) . .
C7 C2 C1 124.12(16) . .
C3 C2 C1 117.89(16) . .
C4 C3 C2 121.11(19) . .
C5 C4 C3 120.16(19) . .
C6 C5 C4 119.54(19) . .
C5 C6 C7 120.5(2) . .
C2 C7 C6 120.87(19) . .
C9 C8 C13 117.56(17) . .
C9 C8 C1 120.37(16) . .
C13 C8 C1 122.07(17) . .
C8 C9 C10 121.05(18) . .
C11 C10 C9 120.4(2) . .
C12 C11 C10 119.17(19) . .
C11 C12 C13 120.48(19) . .
C12 C13 C8 121.32(19) . .
C15 C14 C19 117.74(18) . .
C15 C14 C1 123.67(16) . .
C19 C14 C1 118.49(17) . .
C16 C15 C14 121.2(2) . .
C17 C16 C15 120.7(2) . .
C16 C17 C18 119.4(2) . .
C17 C18 C19 120.1(2) . .
C18 C19 C14 120.8(2) . .
O2 C21 C22 104.7(2) . .
C21 C22 C23 103.1(2) . .
C24 C23 C22 104.5(2) . .
O2 C24 C23 106.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.8645(12) .
Mg1 O1 1.8645(12) 2
Mg1 O2 2.0224(15) 2
Mg1 O2 2.0224(15) .
O1 C1 1.386(2) .
O2 C24 1.440(3) .
O2 C21 1.444(3) .
C1 C14 1.542(3) .
C1 C2 1.544(2) .
C1 C8 1.552(2) .
C2 C7 1.385(3) .
C2 C3 1.399(2) .
C3 C4 1.383(3) .
C4 C5 1.378(3) .
C5 C6 1.377(3) .
C6 C7 1.389(3) .
C8 C9 1.378(3) .
C8 C13 1.390(2) .
C9 C10 1.385(3) .
C10 C11 1.372(3) .
C11 C12 1.370(3) .
C12 C13 1.373(3) .
C14 C15 1.387(3) .
C14 C19 1.392(3) .
C15 C16 1.379(3) .
C16 C17 1.368(3) .
C17 C18 1.381(3) .
C18 C19 1.390(3) .
C21 C22 1.476(4) .
C22 C23 1.501(4) .
C23 C24 1.489(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O1 Mg1 O1 C1 -66.44(17) 2
O2 Mg1 O1 C1 61.06(19) 2
O2 Mg1 O1 C1 161.95(18) .
O1 Mg1 O2 C24 18.95(19) .
O1 Mg1 O2 C24 -127.58(18) 2
O2 Mg1 O2 C24 131.3(2) 2
O1 Mg1 O2 C21 -166.6(2) .
O1 Mg1 O2 C21 46.9(2) 2
O2 Mg1 O2 C21 -54.23(18) 2
Mg1 O1 C1 C14 112.48(17) .
Mg1 O1 C1 C2 -9.2(2) .
Mg1 O1 C1 C8 -129.87(15) .
O1 C1 C2 C7 -113.57(19) .
C14 C1 C2 C7 124.76(19) .
C8 C1 C2 C7 7.3(2) .
O1 C1 C2 C3 62.0(2) .
C14 C1 C2 C3 -59.7(2) .
C8 C1 C2 C3 -177.16(16) .
C7 C2 C3 C4 0.4(3) .
C1 C2 C3 C4 -175.48(18) .
C2 C3 C4 C5 -0.7(3) .
C3 C4 C5 C6 0.3(3) .
C4 C5 C6 C7 0.5(3) .
C3 C2 C7 C6 0.4(3) .
C1 C2 C7 C6 175.93(18) .
C5 C6 C7 C2 -0.8(3) .
O1 C1 C8 C9 13.6(2) .
C14 C1 C8 C9 133.74(17) .
C2 C1 C8 C9 -106.20(19) .
O1 C1 C8 C13 -166.67(16) .
C14 C1 C8 C13 -46.5(2) .
C2 C1 C8 C13 73.6(2) .
C13 C8 C9 C10 -0.2(3) .
C1 C8 C9 C10 179.54(18) .
C8 C9 C10 C11 0.1(3) .
C9 C10 C11 C12 -0.1(3) .
C10 C11 C12 C13 0.2(3) .
C11 C12 C13 C8 -0.4(3) .
C9 C8 C13 C12 0.4(3) .
C1 C8 C13 C12 -179.38(17) .
O1 C1 C14 C15 -149.37(16) .
C2 C1 C14 C15 -28.9(2) .
C8 C1 C14 C15 90.68(19) .
O1 C1 C14 C19 34.6(2) .
C2 C1 C14 C19 155.00(15) .
C8 C1 C14 C19 -85.40(18) .
C19 C14 C15 C16 1.6(3) .
C1 C14 C15 C16 -174.51(17) .
C14 C15 C16 C17 -0.4(3) .
C15 C16 C17 C18 -0.8(3) .
C16 C17 C18 C19 0.7(3) .
C17 C18 C19 C14 0.5(3) .
C15 C14 C19 C18 -1.7(3) .
C1 C14 C19 C18 174.65(17) .
C24 O2 C21 C22 -25.4(3) .
Mg1 O2 C21 C22 159.3(2) .
O2 C21 C22 C23 35.1(3) .
C21 C22 C23 C24 -31.9(3) .
C21 O2 C24 C23 5.0(3) .
Mg1 O2 C24 C23 -179.77(18) .
C22 C23 C24 O2 17.0(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139043449
