#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/09/7020915.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_7020915
loop_
_publ_author_name
'Hsiao, Mon-Wei'
'Lin, Chu-Chieh'
_publ_section_title
;
 Ring-opening polymerization of l-lactide catalyzed by calcium complexes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2041
_journal_page_last               2051
_journal_paper_doi               10.1039/c2dt32487c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C56 H58 Ca Cl4 N8 O2'
_chemical_formula_sum            'C56 H58 Ca Cl4 N8 O2'
_chemical_formula_weight         1056.98
_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                 121.30(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.021(4)
_cell_length_b                   13.1464(12)
_cell_length_c                   17.215(3)
_cell_measurement_reflns_used    5216
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.2697
_cell_measurement_theta_min      2.7364
_cell_volume                     5225.2(17)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0690
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10664
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.691
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0521
_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)+(0.1129P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1740
_reflns_number_gt                3829
_reflns_number_total             5137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32487c.txt
_cod_data_source_block           2
_cod_original_cell_volume        5225.0(13)
_cod_database_code               7020915
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
Ca Ca 0.5000 0.33306(5) 0.2500 0.0138(2) Uani 1 2 d S
O1 O 0.43528(7) 0.45380(13) 0.16581(12) 0.0174(4) Uani 1 1 d .
N2 N 0.29296(9) 0.54102(17) 0.07708(15) 0.0207(5) Uani 1 1 d .
N3 N 0.41500(9) 0.27863(16) 0.25685(14) 0.0177(5) Uani 1 1 d .
N1 N 0.34967(9) 0.54860(15) 0.09620(14) 0.0169(5) Uani 1 1 d .
N4 N 0.53561(9) 0.21442(16) 0.38856(14) 0.0182(5) Uani 1 1 d .
C17 C 0.21427(10) 0.13978(19) 0.17792(17) 0.0165(5) Uani 1 1 d .
C27 C 0.13770(11) 0.0041(2) 0.10804(17) 0.0207(6) Uani 1 1 d .
H27A H 0.1584 -0.0273 0.0854 0.025 Uiso 1 1 calc R
C4 C 0.36077(10) 0.30785(19) 0.20729(17) 0.0158(5) Uani 1 1 d .
C14 C 0.31202(10) 0.24620(19) 0.20068(17) 0.0172(5) Uani 1 1 d .
C22 C 0.16019(10) 0.09068(19) 0.16172(16) 0.0175(5) Uani 1 1 d .
C15 C 0.27954(11) 0.18333(19) 0.12618(17) 0.0184(5) Uani 1 1 d .
H15A H 0.2903 0.1759 0.0832 0.022 Uiso 1 1 calc R
C11 C 0.33997(14) 0.7996(2) -0.00662(19) 0.0284(7) Uani 1 1 d .
H11A H 0.3114 0.8454 -0.0450 0.034 Uiso 1 1 calc R
C23 C 0.12841(11) 0.1340(2) 0.19699(17) 0.0207(6) Uani 1 1 d .
H23A H 0.1429 0.1910 0.2341 0.025 Uiso 1 1 calc R
C2 C 0.28992(11) 0.45296(19) 0.11054(18) 0.0191(6) Uani 1 1 d .
C1 C 0.38245(11) 0.46452(18) 0.14286(16) 0.0155(5) Uani 1 1 d .
C24 C 0.07594(11) 0.0932(2) 0.17745(18) 0.0233(6) Uani 1 1 d .
H24A H 0.0556 0.1230 0.2015 0.028 Uiso 1 1 calc R
C7 C 0.36676(11) 0.64007(19) 0.07315(17) 0.0183(6) Uani 1 1 d .
C26 C 0.08470(12) -0.0364(2) 0.08776(19) 0.0256(6) Uani 1 1 d .
H26A H 0.0701 -0.0936 0.0509 0.031 Uiso 1 1 calc R
C12 C 0.32374(12) 0.7082(2) 0.01468(18) 0.0230(6) Uani 1 1 d .
H12A H 0.2848 0.6927 -0.0097 0.028 Uiso 1 1 calc R
C16 C 0.23176(11) 0.1317(2) 0.11453(17) 0.0189(5) Uani 1 1 d .
H16A H 0.2107 0.0908 0.0636 0.023 Uiso 1 1 calc R
C19 C 0.29640(11) 0.2525(2) 0.26666(17) 0.0216(6) Uani 1 1 d .
H19A H 0.3182 0.2921 0.3183 0.026 Uiso 1 1 calc R
C3 C 0.34453(10) 0.39980(19) 0.15358(17) 0.0162(5) Uani 1 1 d .
C18 C 0.24858(11) 0.1997(2) 0.25519(17) 0.0204(6) Uani 1 1 d .
H18A H 0.2390 0.2042 0.2998 0.024 Uiso 1 1 calc R
C9 C 0.43992(13) 0.7557(2) 0.0856(2) 0.0315(7) Uani 1 1 d .
H9A H 0.4787 0.7712 0.1087 0.038 Uiso 1 1 calc R
C25 C 0.05355(12) 0.0081(2) 0.12201(18) 0.0261(6) Uani 1 1 d .
H25A H 0.0180 -0.0188 0.1081 0.031 Uiso 1 1 calc R
C10 C 0.39757(14) 0.8238(2) 0.0280(2) 0.0290(7) Uani 1 1 d .
H10A H 0.4077 0.8850 0.0128 0.035 Uiso 1 1 calc R
C13 C 0.23309(11) 0.4271(2) 0.1025(2) 0.0299(7) Uani 1 1 d .
H13A H 0.2054 0.4796 0.0691 0.045 Uiso 1 1 calc R
H13B H 0.2386 0.4217 0.1622 0.045 Uiso 1 1 calc R
H13C H 0.2191 0.3635 0.0712 0.045 Uiso 1 1 calc R
C6 C 0.48655(11) 0.2057(2) 0.40323(17) 0.0197(6) Uani 1 1 d .
H6A H 0.4840 0.2676 0.4316 0.024 Uiso 1 1 calc R
H6B H 0.4939 0.1498 0.4447 0.024 Uiso 1 1 calc R
C5 C 0.42898(11) 0.1877(2) 0.31575(18) 0.0221(6) Uani 1 1 d .
H5A H 0.4315 0.1281 0.2848 0.026 Uiso 1 1 calc R
H5B H 0.3988 0.1764 0.3293 0.026 Uiso 1 1 calc R
C20 C 0.55509(12) 0.1123(2) 0.37947(19) 0.0262(6) Uani 1 1 d .
H20A H 0.5674 0.0740 0.4341 0.039 Uiso 1 1 calc R
H20B H 0.5868 0.1191 0.3696 0.039 Uiso 1 1 calc R
H20C H 0.5237 0.0775 0.3288 0.039 Uiso 1 1 calc R
C21 C 0.58456(12) 0.2662(2) 0.46592(18) 0.0288(7) Uani 1 1 d .
H21A H 0.5993 0.2246 0.5193 0.043 Uiso 1 1 calc R
H21B H 0.5718 0.3302 0.4762 0.043 Uiso 1 1 calc R
H21C H 0.6146 0.2777 0.4529 0.043 Uiso 1 1 calc R
C8 C 0.42519(12) 0.6643(2) 0.1094(2) 0.0249(6) Uani 1 1 d .
H8A H 0.4540 0.6197 0.1491 0.030 Uiso 1 1 calc R
Cl1 Cl 0.34831(6) 0.91117(8) 0.17307(7) 0.0698(4) Uani 1 1 d .
Cl2 Cl 0.41179(6) 0.93792(8) 0.36804(7) 0.0753(4) Uani 1 1 d .
C28 C 0.34269(15) 0.9432(3) 0.2666(2) 0.0389(8) Uani 1 1 d .
H28A H 0.3165 0.8964 0.2710 0.047 Uiso 1 1 calc R
H28B H 0.3269 1.0113 0.2587 0.047 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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 Ca O1 90.07(9) 2_655 .
O1 Ca N3 127.33(7) 2_655 .
O1 Ca N3 78.67(6) . .
O1 Ca N3 78.67(6) 2_655 2_655
O1 Ca N3 127.33(7) . 2_655
N3 Ca N3 146.27(10) . 2_655
O1 Ca N4 92.25(7) 2_655 .
O1 Ca N4 144.56(6) . .
N3 Ca N4 71.93(7) . .
N3 Ca N4 87.68(7) 2_655 .
O1 Ca N4 144.56(6) 2_655 2_655
O1 Ca N4 92.25(7) . 2_655
N3 Ca N4 87.68(7) . 2_655
N3 Ca N4 71.93(7) 2_655 2_655
N4 Ca N4 105.65(10) . 2_655
O1 Ca C1 101.29(7) 2_655 .
O1 Ca C1 17.53(6) . .
N3 Ca C1 61.16(7) . .
N3 Ca C1 142.51(7) 2_655 .
N4 Ca C1 129.50(7) . .
N4 Ca C1 90.67(7) 2_655 .
O1 Ca C1 17.53(6) 2_655 2_655
O1 Ca C1 101.29(7) . 2_655
N3 Ca C1 142.51(7) . 2_655
N3 Ca C1 61.16(7) 2_655 2_655
N4 Ca C1 90.68(7) . 2_655
N4 Ca C1 129.50(7) 2_655 2_655
C1 Ca C1 115.16(9) . 2_655
C1 O1 Ca 130.45(15) . .
C2 N2 N1 105.7(2) . .
C4 N3 C5 118.8(2) . .
C4 N3 Ca 129.55(17) . .
C5 N3 Ca 110.72(15) . .
C1 N1 N2 111.96(19) . .
C1 N1 C7 129.6(2) . .
N2 N1 C7 118.2(2) . .
C21 N4 C6 110.3(2) . .
C21 N4 C20 108.3(2) . .
C6 N4 C20 110.3(2) . .
C21 N4 Ca 106.58(15) . .
C6 N4 Ca 105.56(14) . .
C20 N4 Ca 115.65(16) . .
C16 C17 C18 117.2(2) . .
C16 C17 C22 121.2(2) . .
C18 C17 C22 121.5(2) . .
C26 C27 C22 121.1(3) . .
C26 C27 H27A 119.4 . .
C22 C27 H27A 119.4 . .
N3 C4 C3 121.7(2) . .
N3 C4 C14 122.1(2) . .
C3 C4 C14 116.2(2) . .
C15 C14 C19 118.1(2) . .
C15 C14 C4 120.0(2) . .
C19 C14 C4 121.9(2) . .
C27 C22 C23 117.7(2) . .
C27 C22 C17 121.9(2) . .
C23 C22 C17 120.4(2) . .
C16 C15 C14 121.5(2) . .
C16 C15 H15A 119.3 . .
C14 C15 H15A 119.3 . .
C10 C11 C12 121.5(3) . .
C10 C11 H11A 119.2 . .
C12 C11 H11A 119.2 . .
C24 C23 C22 121.2(3) . .
C24 C23 H23A 119.4 . .
C22 C23 H23A 119.4 . .
N2 C2 C3 111.8(2) . .
N2 C2 C13 116.8(2) . .
C3 C2 C13 131.3(2) . .
O1 C1 N1 123.0(2) . .
O1 C1 C3 131.5(2) . .
N1 C1 C3 105.5(2) . .
O1 C1 Ca 32.02(11) . .
N1 C1 Ca 154.73(17) . .
C3 C1 Ca 99.67(15) . .
C23 C24 C25 120.3(3) . .
C23 C24 H24A 119.9 . .
C25 C24 H24A 119.9 . .
C12 C7 C8 119.9(2) . .
C12 C7 N1 118.4(2) . .
C8 C7 N1 121.7(2) . .
C25 C26 C27 120.4(3) . .
C25 C26 H26A 119.8 . .
C27 C26 H26A 119.8 . .
C11 C12 C7 119.0(3) . .
C11 C12 H12A 120.5 . .
C7 C12 H12A 120.5 . .
C15 C16 C17 121.3(2) . .
C15 C16 H16A 119.4 . .
C17 C16 H16A 119.4 . .
C18 C19 C14 120.3(2) . .
C18 C19 H19A 119.9 . .
C14 C19 H19A 119.8 . .
C1 C3 C2 105.0(2) . .
C1 C3 C4 125.9(2) . .
C2 C3 C4 128.6(2) . .
C19 C18 C17 121.6(2) . .
C19 C18 H18A 119.2 . .
C17 C18 H18A 119.2 . .
C10 C9 C8 120.8(3) . .
C10 C9 H9A 119.6 . .
C8 C9 H9A 119.6 . .
C26 C25 C24 119.3(2) . .
C26 C25 H25A 120.4 . .
C24 C25 H25A 120.4 . .
C9 C10 C11 119.1(3) . .
C9 C10 H10A 120.4 . .
C11 C10 H10A 120.4 . .
C2 C13 H13A 109.5 . .
C2 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C2 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N4 C6 C5 113.0(2) . .
N4 C6 H6A 109.0 . .
C5 C6 H6A 109.0 . .
N4 C6 H6B 109.0 . .
C5 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
N3 C5 C6 108.6(2) . .
N3 C5 H5A 110.0 . .
C6 C5 H5A 110.0 . .
N3 C5 H5B 110.0 . .
C6 C5 H5B 110.0 . .
H5A C5 H5B 108.4 . .
N4 C20 H20A 109.5 . .
N4 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N4 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N4 C21 H21A 109.5 . .
N4 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N4 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C9 C8 C7 119.6(3) . .
C9 C8 H8A 120.2 . .
C7 C8 H8A 120.2 . .
Cl1 C28 Cl2 110.29(19) . .
Cl1 C28 H28A 109.6 . .
Cl2 C28 H28A 109.6 . .
Cl1 C28 H28B 109.6 . .
Cl2 C28 H28B 109.6 . .
H28A C28 H28B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca O1 2.2460(18) 2_655
Ca O1 2.2460(18) .
Ca N3 2.466(2) .
Ca N3 2.466(2) 2_655
Ca N4 2.581(2) .
Ca N4 2.581(2) 2_655
Ca C1 3.223(3) .
Ca C1 3.223(3) 2_655
O1 C1 1.276(3) .
N2 C2 1.314(3) .
N2 N1 1.394(3) .
N3 C4 1.313(3) .
N3 C5 1.483(3) .
N1 C1 1.383(3) .
N1 C7 1.417(3) .
N4 C21 1.469(3) .
N4 C6 1.477(3) .
N4 C20 1.480(3) .
C17 C16 1.401(4) .
C17 C18 1.403(4) .
C17 C22 1.485(3) .
C27 C26 1.391(4) .
C27 C22 1.392(4) .
C27 H27A 0.9300 .
C4 C3 1.445(3) .
C4 C14 1.500(3) .
C14 C15 1.389(4) .
C14 C19 1.405(4) .
C22 C23 1.404(4) .
C15 C16 1.378(4) .
C15 H15A 0.9300 .
C11 C10 1.384(4) .
C11 C12 1.392(4) .
C11 H11A 0.9300 .
C23 C24 1.384(4) .
C23 H23A 0.9300 .
C2 C3 1.442(3) .
C2 C13 1.508(3) .
C1 C3 1.416(3) .
C24 C25 1.389(4) .
C24 H24A 0.9300 .
C7 C12 1.396(4) .
C7 C8 1.400(4) .
C26 C25 1.383(4) .
C26 H26A 0.9300 .
C12 H12A 0.9300 .
C16 H16A 0.9300 .
C19 C18 1.387(4) .
C19 H19A 0.9300 .
C18 H18A 0.9300 .
C9 C10 1.384(4) .
C9 C8 1.392(4) .
C9 H9A 0.9300 .
C25 H25A 0.9300 .
C10 H10A 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C6 C5 1.520(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C8 H8A 0.9300 .
Cl1 C28 1.745(3) .
Cl2 C28 1.776(4) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168347863
