Tetraphenolate niobium and tantalum complexes for the ring opening polymerization of ε-caprolactone.
Al-Khafaji, Yahya; Sun, Xinsen; Prior, Timothy J.; Elsegood, Mark R. J.; Redshaw, Carl; Dalton transactions (Cambridge, England : 2003) 44 (2015) 12349–12356; doi:10.1039/c5dt00272a

data_7034092
_publ_section_title
;
 Tetraphenolate niobium and tantalum complexes for the ring opening
 polymerization of \e-caprolactone.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12349
_journal_page_last               12356
_journal_paper_doi               10.1039/c5dt00272a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C68 H92 Cl6 N2 Nb2 O4, 6(C2 H3 N)'
_chemical_formula_sum            'C80 H110 Cl6 N8 Nb2 O4'
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_chemical_name_systematic
; 
 ? 
;
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_H-M   'P -1'
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_audit_update_record
;
2015-01-15 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                72.153(13)
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_computing_cell_refinement
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Rigaku CrystalClear-SM Expert 3.1 b27 
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_computing_data_collection
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Rigaku CrystalClear-SM Expert 3.1 b27 
;
_computing_data_reduction
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Rigaku CrystalClear-SM Expert 3.1 b27 
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
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_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
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_diffrn_measurement_device_type
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Rigaku CrystalClear-SM Expert 3.1 b27 
;
_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_radiation_monochromator  Mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.1240
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_diffrn_reflns_theta_min         2.403
_diffrn_source                   'Sealed Tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       Plate
_exptl_crystal_F_000             862
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.358
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         7527
_refine_ls_number_restraints     465
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1042P)^2^+2.4637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.2070
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4629
_reflns_number_total             7527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00272a2.cif
_cod_data_source_block           cr514
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7034090--7034096.cif.
;
_cod_original_cell_volume        2181.2(4)
_cod_database_code               7034092
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2014-1
_shelx_res_checksum              54205