Ring-opening polymerization of cyclic esters initiated by zirconium, titanium and yttrium complexes
Tsai, Chen-Yen; Du, Hong-Cyuan; Chang, Jen-Chieh; Huang, Bor-Hunn; Ko, Bao-Tsan; Lin, Chu-Chieh; RSC Advances 4 (2014) 14527–; doi:10.1039/c4ra00201f

data_7235456
_publ_section_title
;
 Ring-opening polymerization of cyclic esters initiated by zirconium,
 titanium and yttrium complexes
;
_journal_issue                   28
_journal_name_full               'RSC Advances'
_journal_page_first              14527
_journal_paper_doi               10.1039/c4ra00201f
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C70 H96 N2 O8 Zr2'
_chemical_formula_sum            'C70 H96 N2 O8 Zr2'
_chemical_formula_weight         1275.93
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.349(3)
_cell_angle_beta                 89.497(3)
_cell_angle_gamma                65.072(4)
_cell_formula_units_Z            2
_cell_length_a                   13.3903(5)
_cell_length_b                   15.7017(6)
_cell_length_c                   19.7441(7)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
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_computing_data_collection
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CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39016
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
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_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.8439
_exptl_absorpt_correction_T_min  0.8169
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.450
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         13654
_refine_ls_number_restraints     1314
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_refine_ls_R_factor_all          0.0531
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+1.3544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                10862
_reflns_number_total             13654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra00201f2.cif
_cod_data_source_block           duzrnn
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3474.4(2)
_cod_database_code               7235456