The effect of steric changes on the isoselectivity of dinuclear indium catalysts for lactide polymerization.
Osten, K. M.; Aluthge, D. C.; Mehrkhodavandi, P.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 6126–6139; doi:10.1039/c5dt00222b

data_7034234
_publ_section_title
;
 The effect of steric changes on the isoselectivity of dinuclear indium
 catalysts for lactide polymerization.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6126
_journal_page_last               6139
_journal_paper_doi               10.1039/c5dt00222b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C68 H91 Cl3 In2 N4 O3, 1.5(C7 H8)'
_chemical_formula_sum            'C78.5 H103 Cl3 In2 N4 O3'
_chemical_formula_weight         1486.63
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-06-17
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_audit_update_record
;
2015-01-16 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.603(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.854(5)
_cell_length_b                   11.886(4)
_cell_length_c                   32.910(10)
_cell_measurement_reflns_used    9506
_cell_measurement_temperature    90
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.28
_cell_volume                     7249(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Burla et al., 2007)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            110250
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.596
_diffrn_reflns_theta_min         1.259
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0785 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.8670.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       Plates
_exptl_crystal_F_000             3100
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         22143
_refine_ls_number_restraints     909
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0180P)^2^+3.7843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17096
_reflns_number_total             22143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00222b2.cif
_cod_data_source_block           pm139
_cod_depositor_comments
'Adding full bibliography for 7034231--7034234.cif.'
_cod_original_formula_sum        'C78.50 H103 Cl3 In2 N4 O3'
_cod_database_code               7034234
_shelxl_version_number           2013-4
_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. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) = Uanis(C5A)
Uanis(C12) = Uanis(C021)
3. 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
4. Others
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(1)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(1)
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=1-FVAR(2)
 Sof(C021)=Sof(H021)=Sof(C080)=Sof(H080)=Sof(C081)=Sof(C083)=Sof(H083)=
 Sof(C084)=Sof(H08A)=Sof(H08B)=Sof(H08C)=Sof(C086)=Sof(H086)=Sof(C089)=
 Sof(H089)=FVAR(2)
 Fixed Sof: C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C15(0.5) C16(0.5) H16(0.5)
 C17(0.5) H17(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5) C1A(0.5) H1AA(0.5)
5.a Free rotating group:
 C14(C15,C16,C17,C18,C19,C1A,C0,C7)
5.b Ternary CH refined with riding coordinates:
 N1(H1), N3(H3), C030(H030), C041(H041), C043(H043), C057(H057)
5.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C028(H02D,H02E), C042(H04D,H04E), C051(H05A,H05B), C053(H05C,
 H05D), C060(H06A,H06B), C065(H06F,H06G), C068(H06K,H06L), C070(H07A,H07B),
 C072(H07F,H07G), C079(H07H,H07I), C5A(H5AA,H5AB)
5.d Aromatic/amide H refined with riding coordinates:
 C013(H013), C023(H023), C024(H024), C029(H029), C032(H032), C033(H033),
 C036(H036), C037(H037), C045(H045), C047(H047), C048(H048), C049(H049),
 C052(H052), C062(H062), C063(H063), C067(H067), C069(H069), C073(H073),
 C074(H074), C076(H076), C077(H077), C078(H078), C087(H087), C088(H088),
 C021(H021), C080(H080), C083(H083), C086(H086), C089(H089), C16(H16), C17(H17),
  C18(H18), C19(H19), C1A(H1AA), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,
 H6B,H6C), C017(H01A,H01B,H01C), C019(H01D,H01E,H01F), C027(H02A,H02B,H02C),
 C040(H04A,H04B,H04C), C055(H05E,H05F,H05G), C061(H06C,H06D,H06E), C066(H06H,
 H06I,H06J), C071(H07C,H07D,H07E), C084(H08A,H08B,H08C), C6A(H6AA,H6AB,H6AC),
 C14(H14A,H14B,H14C), C0(H0A,H0B,H0C)
;
_shelx_res_checksum              71445
_olex2_exptl_crystal_mounting_method 'mounted in oil'
_olex2_submission_special_instructions 'No special instructions were received'