Impact of aryloxy initiators on the living and immortal polymerization of lactide.
Chile, L.-E.; Ebrahimi, T.; Wong, A.; Aluthge, D. C.; Hatzikiriakos, S. G.; Mehrkhodavandi, P.; Dalton transactions (Cambridge, England : 2003)  (2017) –; doi:10.1039/c7dt00990a

data_7042974
_publ_section_title
;
 Impact of aryloxy initiators on the living and immortal polymerization of
 lactide.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/c7dt00990a
_journal_year                    2017
_chemical_formula_moiety         'C52 H82 Br Cl3 In2 N4 O3, 2.5(C7 H8)'
_chemical_formula_sum            'C69.5 H102 Br Cl3 In2 N4 O3'
_chemical_formula_weight         1457.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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     dual
_audit_creation_date             2017-04-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-05-01 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.583(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.451(2)
_cell_length_b                   21.673(3)
_cell_length_c                   18.847(2)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.30
_cell_volume                     7008.3(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            69023
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.832
_diffrn_reflns_theta_max         25.832
_diffrn_reflns_theta_min         1.187
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0618 before and 0.0513 after correction. The Ratio of minimum to maximum transmission is 0.8516. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       needles
_exptl_crystal_F_000             3020
_exptl_crystal_size_max          0.91
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.049
_refine_diff_density_min         -2.069
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         13435
_refine_ls_number_restraints     813
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+37.0059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9132
_reflns_number_total             13435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00990a2.cif
_cod_data_source_block           pm147_4
_cod_original_cell_volume        7008.2(15)
_cod_original_formula_sum        'C69.50 H102 Br Cl3 In2 N4 O3'
_cod_database_code               7042974
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C22 \\sim C23A-C22 \\sim C24-C22 \\sim C24A-C22 \\sim C25-C22 \\sim
C25A-C22
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C25 \\sim C25A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C25) = Uanis(C25A)
Uanis(C23) = Uanis(C23A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Fixed Sof: C60(0.5) H60A(0.5) H60B(0.5) H60C(0.5) C61(0.5) C62(0.5) H62(0.5)
 C63(0.5) H63(0.5) C64(0.5) H64(0.5) C65(0.5) H65(0.5) C66(0.5) H66(0.5)
6.a Free rotating group:
 C60(C61,C62,C63,C64,C65,C66)
6.b Ternary CH refined with riding coordinates:
 N2(H2), N4(H4), C9(H9), C14(H14), C32(H32), C33(H33)
6.c Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,
 H15B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 C38(H38A,H38B)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C6(H6), C19(H19), C21(H21), C42(H42), C44(H44),
 C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C62(H62), C63(H63), C64(H64),
  C65(H65), C66(H66), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73)
6.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F), C25A(H25D,
 H25E,H25F), C53(H53A,H53B,H53C), C60(H60A,H60B,H60C), C67(H67A,H67B,H67C)
;
_shelx_res_checksum              11465
_olex2_submission_special_instructions 'No special instructions were received'