Highly Selective and Reactive (salan)CrCl Catalyst for the Copolymerization and Block Copolymerization of Epoxides with Carbon Dioxide
Darensbourg, Donald J.; Ulusoy, Mahmut; Karroonnirum, Osit; Poland, Ross R.; Reibenspies, Joseph H.; Çetinkaya, Bekir; Macromolecules 42 (2009) 6992–; doi:10.1021/ma901364x

data_1513296
_publ_section_title
;
 Highly Selective and Reactive (salan)CrCl Catalyst for the
 Copolymerization and Block Copolymerization of Epoxides with Carbon
 Dioxide
;
_journal_issue                   18
_journal_name_full               Macromolecules
_journal_page_first              6992
_journal_paper_doi               10.1021/ma901364x
_journal_volume                  42
_journal_year                    2009
_chemical_formula_sum            'C69 H122 Cr2 N4 O14.5 S'
_chemical_formula_weight         1375.77
_chemical_name_systematic
;                                                                              
 ?                                                                             
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.192(5)
_cell_angle_beta                 83.004(5)
_cell_angle_gamma                74.907(5)
_cell_formula_units_Z            2
_cell_length_a                   11.693(5)
_cell_length_b                   18.107(5)
_cell_length_c                   22.160(5)
_cell_measurement_reflns_used    1271
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      17.06
_cell_measurement_theta_min      2.42
_cell_volume                     4144(2)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.2162
_diffrn_reflns_av_sigmaI/netI    0.3470
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30516
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_correction_T_min  0.9665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'colorless '
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate     '
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         13372
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.2497
_refine_ls_R_factor_gt           0.0939
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc                                                                         
 [0.00000+1.00000exp(1.10(sin\q/\l)^2^)]/                                      
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0100P)^2^+0.0000sin\q/\l]                  
 where P = 0.33333Fo^2^ + 0.66667Fc^2^                                         
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.2657
_reflns_number_gt                4600
_reflns_number_total             13372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma901364xsup1.cif
_cod_data_source_block           mucr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C69 H122 Cr2 N4 O14.50 S'
_cod_database_code               1513296