#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/25/7022543.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_7022543
loop_
_publ_author_name
'Clark, Lawrence'
'Deacon, Glen B.'
'Forsyth, Craig M.'
'Junk, Peter C.'
'Mountford, Philip'
'Townley, Josh P.'
'Wang, Jun'
_publ_section_title
;
 Synthesis and structures of calcium and strontium
 2,4-di-tert-butylphenolates and their reactivity towards the amine
 co-initiated ring-opening polymerisation of rac-lactide.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9294
_journal_page_last               9312
_journal_paper_doi               10.1039/c3dt00065f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C108 H174 O12 Sr3, C6 H6'
_chemical_formula_sum            'C114 H180 O12 Sr3'
_chemical_formula_weight         2005.44
_chemical_temperature_decomposition 423.15
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   21.738(3)
_cell_length_b                   21.738(3)
_cell_length_c                   40.897(8)
_cell_measurement_reflns_used    3272
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.27
_cell_volume                     16736(5)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            68739
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.485
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_correction_T_min  0.9430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6444
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.712
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3272
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0539
_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)+(0.0460P)²+140.8476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                3103
_reflns_number_total             3272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt00065f.txt
_cod_data_source_block           '[Sr3L6(thf)6].CIF'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as 'Dec. (150C)'. The value 'Dec. (150C)' was changed to '423.15' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        16737(5)
_cod_original_sg_symbol_H-M      R-3C
_cod_database_code               7022543
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
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
Sr1 Sr 0.6667 0.3333 -0.003638(11) 0.01695(17) Uani 1 3 d S
O1 O 0.66721(10) 0.41522(11) 0.03747(5) 0.0169(4) Uani 1 1 d .
C1 C 0.71791(15) 0.48340(15) 0.03721(7) 0.0147(6) Uani 1 1 d .
Sr2 Sr 0.6667 0.3333 0.0833 0.01471(18) Uani 1 6 d S
O2 O 0.73885(14) 0.43850(14) -0.04544(6) 0.0333(6) Uani 1 1 d .
C2 C 0.70595(16) 0.54022(16) 0.02841(7) 0.0191(6) Uani 1 1 d .
C3 C 0.76402(17) 0.60901(17) 0.02906(8) 0.0226(7) Uani 1 1 d .
H3 H 0.7564 0.6467 0.0227 0.027 Uiso 1 1 calc R
C4 C 0.83304(17) 0.62664(17) 0.03849(8) 0.0232(7) Uani 1 1 d .
C5 C 0.84329(16) 0.57073(17) 0.04673(7) 0.0198(6) Uani 1 1 d .
H5 H 0.8892 0.5800 0.0530 0.024 Uiso 1 1 calc R
C6 C 0.78746(16) 0.50150(16) 0.04597(7) 0.0173(6) Uani 1 1 d .
H6 H 0.7966 0.4644 0.0516 0.021 Uiso 1 1 calc R
C7 C 0.63174(17) 0.52672(18) 0.01904(8) 0.0254(7) Uani 1 1 d .
C8 C 0.58103(18) 0.49423(19) 0.04779(9) 0.0284(8) Uani 1 1 d .
H8A H 0.5971 0.5282 0.0659 0.043 Uiso 1 1 calc R
H8B H 0.5802 0.4507 0.0548 0.043 Uiso 1 1 calc R
H8C H 0.5332 0.4829 0.0411 0.043 Uiso 1 1 calc R
C9 C 0.6011(2) 0.4731(3) -0.00969(10) 0.0522(12) Uani 1 1 d .
H9A H 0.5547 0.4664 -0.0160 0.078 Uiso 1 1 calc R
H9B H 0.5957 0.4274 -0.0028 0.078 Uiso 1 1 calc R
H9C H 0.6336 0.4915 -0.0284 0.078 Uiso 1 1 calc R
C10 C 0.6317(2) 0.5939(3) 0.00872(15) 0.0667(17) Uani 1 1 d .
H10A H 0.5836 0.5819 0.0022 0.100 Uiso 1 1 calc R
H10B H 0.6642 0.6158 -0.0097 0.100 Uiso 1 1 calc R
H10C H 0.6472 0.6273 0.0271 0.100 Uiso 1 1 calc R
C11 C 0.89285(19) 0.70473(18) 0.03861(10) 0.0344(9) Uani 1 1 d .
C12 C 0.9574(2) 0.7130(2) 0.05755(16) 0.0667(16) Uani 1 1 d .
H12A H 0.9940 0.7633 0.0584 0.100 Uiso 1 1 calc R
H12B H 0.9765 0.6861 0.0465 0.100 Uiso 1 1 calc R
H12C H 0.9430 0.6949 0.0798 0.100 Uiso 1 1 calc R
C13 C 0.8679(2) 0.7516(2) 0.05499(12) 0.0448(10) Uani 1 1 d .
H13A H 0.8511 0.7341 0.0772 0.067 Uiso 1 1 calc R
H13B H 0.8290 0.7502 0.0422 0.067 Uiso 1 1 calc R
H13C H 0.9075 0.8006 0.0561 0.067 Uiso 1 1 calc R
C14 C 0.9144(3) 0.7291(2) 0.00338(12) 0.0597(14) Uani 1 1 d .
H14A H 0.8745 0.7281 -0.0082 0.090 Uiso 1 1 calc R
H14B H 0.9276 0.6972 -0.0076 0.090 Uiso 1 1 calc R
H14C H 0.9551 0.7776 0.0033 0.090 Uiso 1 1 calc R
C15 C 0.8049(3) 0.5039(3) -0.03979(10) 0.0608(14) Uani 1 1 d U
H15A H 0.8464 0.4988 -0.0454 0.073 Uiso 1 1 calc R
H15B H 0.8089 0.5197 -0.0168 0.073 Uiso 1 1 calc R
C16 C 0.7975(4) 0.5555(3) -0.06344(14) 0.0787(19) Uani 1 1 d U
H16A H 0.7671 0.5728 -0.0539 0.094 Uiso 1 1 calc R
H16B H 0.8445 0.5967 -0.0689 0.094 Uiso 1 1 calc R
C17 C 0.7635(3) 0.5103(3) -0.09294(13) 0.0667(15) Uani 1 1 d U
H17A H 0.7407 0.5301 -0.1071 0.080 Uiso 1 1 calc R
H17B H 0.7977 0.5029 -0.1060 0.080 Uiso 1 1 calc R
C18 C 0.7119(3) 0.4461(3) -0.07651(11) 0.0601(14) Uani 1 1 d U
H18A H 0.6676 0.4475 -0.0730 0.072 Uiso 1 1 calc R
H18B H 0.7006 0.4045 -0.0904 0.072 Uiso 1 1 calc R
C19 C 0.07077(19) 0.0181(2) 0.00002(9) 0.0308(8) Uani 1 1 d .
H19 H 0.1193 0.0305 0.0001 0.037 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'
Sr Sr -1.5307 3.2498 '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 Sr1 O1 77.90(7) 3_665 2_655
O1 Sr1 O1 77.90(7) 3_665 .
O1 Sr1 O1 77.90(7) 2_655 .
O1 Sr1 O2 91.74(7) 3_665 3_665
O1 Sr1 O2 109.28(7) 2_655 3_665
O1 Sr1 O2 166.09(7) . 3_665
O1 Sr1 O2 109.28(7) 3_665 .
O1 Sr1 O2 166.09(7) 2_655 .
O1 Sr1 O2 91.74(7) . .
O2 Sr1 O2 82.86(8) 3_665 .
O1 Sr1 O2 166.09(7) 3_665 2_655
O1 Sr1 O2 91.74(7) 2_655 2_655
O1 Sr1 O2 109.28(7) . 2_655
O2 Sr1 O2 82.86(8) 3_665 2_655
O2 Sr1 O2 82.86(8) . 2_655
O1 Sr1 C1 20.28(7) 3_665 3_665
O1 Sr1 C1 76.75(7) 2_655 3_665
O1 Sr1 C1 97.46(7) . 3_665
O2 Sr1 C1 73.39(7) 3_665 3_665
O2 Sr1 C1 114.22(8) . 3_665
O2 Sr1 C1 148.05(8) 2_655 3_665
O1 Sr1 C1 97.46(7) 3_665 2_655
O1 Sr1 C1 20.28(7) 2_655 2_655
O1 Sr1 C1 76.75(7) . 2_655
O2 Sr1 C1 114.22(8) 3_665 2_655
O2 Sr1 C1 148.05(8) . 2_655
O2 Sr1 C1 73.39(7) 2_655 2_655
C1 Sr1 C1 96.94(6) 3_665 2_655
C1 O1 Sr1 120.27(17) . .
C1 O1 Sr2 119.25(17) . .
Sr1 O1 Sr2 90.05(7) . .
O1 C1 C6 119.0(3) . .
O1 C1 C2 123.8(3) . .
C6 C1 C2 117.2(3) . .
O1 Sr2 O1 73.05(7) 3_665 2_655
O1 Sr2 O1 73.05(7) 3_665 .
O1 Sr2 O1 73.05(7) 2_655 .
O1 Sr2 O1 93.18(9) 3_665 18_544
O1 Sr2 O1 140.22(9) 2_655 18_544
O1 Sr2 O1 139.39(9) . 18_544
O1 Sr2 O1 139.38(9) 3_665 16_554
O1 Sr2 O1 93.18(9) 2_655 16_554
O1 Sr2 O1 140.23(9) . 16_554
O1 Sr2 O1 73.05(7) 18_544 16_554
O1 Sr2 O1 140.22(9) 3_665 17_654
O1 Sr2 O1 139.39(9) 2_655 17_654
O1 Sr2 O1 93.18(9) . 17_654
O1 Sr2 O1 73.05(7) 18_544 17_654
O1 Sr2 O1 73.05(7) 16_554 17_654
O1 Sr2 Sr1 136.59(5) 3_665 16_554
O1 Sr2 Sr1 136.59(5) 2_655 16_554
O1 Sr2 Sr1 136.59(5) . 16_554
O1 Sr2 Sr1 43.41(5) 18_544 16_554
O1 Sr2 Sr1 43.41(5) 16_554 16_554
O1 Sr2 Sr1 43.41(5) 17_654 16_554
C18 O2 C15 106.8(3) . .
C18 O2 Sr1 124.6(3) . .
C15 O2 Sr1 127.8(2) . .
C3 C2 C1 117.6(3) . .
C3 C2 C7 120.7(3) . .
C1 C2 C7 121.7(3) . .
C2 C3 C4 124.7(3) . .
C2 C3 H3 117.7 . .
C4 C3 H3 117.7 . .
C5 C4 C3 116.6(3) . .
C5 C4 C11 123.4(3) . .
C3 C4 C11 120.0(3) . .
C4 C5 C6 120.8(3) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C5 C6 C1 123.1(3) . .
C5 C6 H6 118.4 . .
C1 C6 H6 118.4 . .
C10 C7 C8 108.1(3) . .
C10 C7 C2 113.0(3) . .
C8 C7 C2 110.1(3) . .
C10 C7 C9 107.8(4) . .
C8 C7 C9 107.3(3) . .
C2 C7 C9 110.3(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C14 C11 C13 109.4(3) . .
C14 C11 C12 109.4(4) . .
C13 C11 C12 108.1(4) . .
C14 C11 C4 108.9(3) . .
C13 C11 C4 110.6(3) . .
C12 C11 C4 110.5(3) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O2 C15 C16 101.6(4) . .
O2 C15 H15A 111.5 . .
C16 C15 H15A 111.5 . .
O2 C15 H15B 111.5 . .
C16 C15 H15B 111.5 . .
H15A C15 H15B 109.3 . .
C17 C16 C15 103.0(4) . .
C17 C16 H16A 111.2 . .
C15 C16 H16A 111.2 . .
C17 C16 H16B 111.2 . .
C15 C16 H16B 111.2 . .
H16A C16 H16B 109.1 . .
C18 C17 C16 98.6(4) . .
C18 C17 H17A 112.1 . .
C16 C17 H17A 112.1 . .
C18 C17 H17B 112.1 . .
C16 C17 H17B 112.1 . .
H17A C17 H17B 109.7 . .
O2 C18 C17 110.9(4) . .
O2 C18 H18A 109.5 . .
C17 C18 H18A 109.5 . .
O2 C18 H18B 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 108.1 . .
C19 C19 C19 120.000(4) 20 21
C19 C19 H19 120.0 20 .
C19 C19 H19 120.0 21 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O1 2.444(2) 3_665
Sr1 O1 2.444(2) 2_655
Sr1 O1 2.444(2) .
Sr1 O2 2.650(2) 3_665
Sr1 O2 2.650(2) .
Sr1 O2 2.650(2) 2_655
Sr1 C1 3.323(3) 3_665
Sr1 C1 3.323(3) 2_655
O1 C1 1.333(4) .
O1 Sr2 2.582(2) .
C1 C6 1.405(4) .
C1 C2 1.429(4) .
Sr2 O1 2.582(2) 3_665
Sr2 O1 2.582(2) 2_655
Sr2 O1 2.582(2) 18_544
Sr2 O1 2.582(2) 16_554
Sr2 O1 2.582(2) 17_654
Sr2 Sr1 3.5567(8) 16_554
O2 C18 1.442(5) .
O2 C15 1.447(5) .
C2 C3 1.394(4) .
C2 C7 1.537(4) .
C3 C4 1.404(5) .
C3 H3 0.9500 .
C4 C5 1.383(5) .
C4 C11 1.538(4) .
C5 C6 1.383(4) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C10 1.521(5) .
C7 C8 1.523(4) .
C7 C9 1.552(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C14 1.526(6) .
C11 C13 1.529(5) .
C11 C12 1.533(6) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.548(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.497(9) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.447(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C19 1.384(4) 20
C19 C19 1.384(4) 21
C19 H19 0.9500 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168347923
