Bulk ring-opening polymerization (ROP) of L-lactide catalyzed by Ni(ii) and Ni(ii)-Sm(iii) complexes based on a salen-type schiff-base ligand
Xiao, Guoqi; Yan, Bing; Ma, Rui; Jin, Wen Juan; Lü, Xing Qiang; Ding, Li Qin; Zeng, Chu; Chen, Lei Lei; Bao, Feng; Polymer Chemistry 2 (2011) 659–; doi:10.1039/c0py00385a

data_1515747
_publ_section_title
;
 Bulk ring-opening polymerization (ROP) of L-lactide catalyzed by Ni(ii)
 and Ni(ii)-Sm(iii) complexes based on a salen-type schiff-base ligand
;
_journal_issue                   3
_journal_name_full               'Polymer Chemistry'
_journal_page_first              659
_journal_paper_doi               10.1039/c0py00385a
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C21 H24 N5 Ni O14 Sm'
_chemical_formula_weight         779.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.276(2)
_cell_length_b                   26.738(5)
_cell_length_c                   9.1772(18)
_cell_measurement_temperature    293(2)
_cell_volume                     2759.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       'w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_sigmaI/netI    0.1630
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            7443
_diffrn_reflns_theta_full        26.28
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    2.867
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_coef       0.0026(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   0.827
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         3525
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.120
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                1614
_reflns_number_total             3525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0py00385a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2759.8(10)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               1515747