Zwitterionic bis(phenolate)amine lanthanide complexes for the ring-opening polymerisation of cyclic esters
Dyer, Hellen E.; Huijser, Saskia; Schwarz, Andrew D.; Wang, Chao; Duchateau, Robbert; Mountford, Philip; Dalton Transactions  (2008) 32–; doi:10.1039/b714583g

data_7003233
_publ_section_title
;
 Zwitterionic bis(phenolate)amine lanthanide complexes for the
 ring-opening polymerisation of cyclic esters
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              32
_journal_paper_doi               10.1039/b714583g
_journal_year                    2008
_chemical_formula_moiety         'C66 H103 N2 O4 Sm1, 0.825 (C5 H12)'
_chemical_formula_sum            'C70.125 H112.9 N2 O4 Sm'
_chemical_formula_weight         1198.48
_chemical_name_common            'Sm(O2N_Pr)(HO2N_Pr) . 0.825 (C5 H12)'
_chemical_name_systematic
;
Sm(O2N_Pr)(HO2N_Pr) . 0.825 (C5 H12)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.5226(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.9701(2)
_cell_length_b                   19.7923(2)
_cell_length_c                   31.0532(3)
_cell_measurement_reflns_used    23561
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     14713.3(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            34731
_diffrn_reflns_theta_full        25.509
_diffrn_reflns_theta_max         28.662
_diffrn_reflns_theta_min         0.851
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_description       block
_exptl_crystal_F_000             5133.202
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.13
_refine_diff_density_min         -1.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9471
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1357
_refine_ls_number_reflns         22589
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
5.19 -0.849 2.17 0.572 -1.04
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1269
_refine_ls_wR_factor_gt          0.082
_refine_ls_wR_factor_ref         0.0882
_reflns_limit_h_max              30
_reflns_limit_h_min              -31
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              39
_reflns_limit_l_min              0
_reflns_number_gt                22589
_reflns_number_total             32041
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            b714583g.txt
_cod_data_source_block           Compound_3Me
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C70.125 H112.90 N2 O4 Sm1'
_cod_database_code               7003233