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_7034233
_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_sum            'C61 H96.5 Cl3 In2 N4.5 O3'
_chemical_formula_weight         1276.92
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-16 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                64.991(2)
_cell_angle_beta                 87.640(2)
_cell_angle_gamma                87.658(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8751(10)
_cell_length_b                   15.9412(12)
_cell_length_c                   16.5097(12)
_cell_measurement_reflns_used    9206
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      2.48
_cell_volume                     3067.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Apex DUO'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            173951
_diffrn_reflns_theta_full        30.26
_diffrn_reflns_theta_max         30.26
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.8539
_exptl_absorpt_correction_T_min  0.7956
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1334
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.821
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         18161
_refine_ls_number_restraints     456
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+1.2653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                14607
_reflns_number_total             18161
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5dt00222b2.cif
_cod_data_source_block           pm131
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 7034231--7034234.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C61 H96.50 Cl3 In2 N4.50 O3'
_cod_database_code               7034233