Star-shaped PHB-PLA block copolymers: immortal polymerization with dinuclear indium catalysts.
Yu, I.; Ebrahimi, T.; Hatzikiriakos, S. G.; Mehrkhodavandi, P.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 14248–14254; doi:10.1039/c5dt02357b

data_7035900
_publ_section_title
;
 Star-shaped PHB-PLA block copolymers: immortal polymerization with
 dinuclear indium catalysts.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14248
_journal_page_last               14254
_journal_paper_doi               10.1039/c5dt02357b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C47 H73 Cl3 In2 N4 O3, 3(C7 H8)'
_chemical_formula_sum            'C68 H97 Cl3 In2 N4 O3'
_chemical_formula_weight         1354.48
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2015-06-29 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.3826(16)
_cell_length_b                   19.9446(16)
_cell_length_c                   30.529(2)
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.42
_cell_volume                     13628.5(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 DUO'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            194828
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.069
_diffrn_reflns_theta_min         1.334
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.9272
_exptl_absorpt_correction_T_min  0.8403
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5648
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.495
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.461(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1537
_refine_ls_number_reflns         39905
_refine_ls_number_restraints     1015
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.109
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+8.4643P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0661
_reflns_Friedel_coverage         0.963
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     0.997
_reflns_number_gt                34586
_reflns_number_total             39905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02357b2.cif
_cod_data_source_block           pm128
_cod_depositor_comments
'Adding full bibliography for 7035900--7035902.cif.'
_cod_original_cell_volume        13628.5(18)
_cod_database_code               7035900
_shelx_estimated_absorpt_t_min   0.6761
_shelx_estimated_absorpt_t_max   0.7460
_shelxl_version_number           2012-9
_shelx_res_checksum              29525