[ONN]-type amine pyridine(s) phenolate-based oxovanadium(v) catalysts for ethylene homo- and copolymerization.
Wang, Jia-Bao; Lu, Ling-Pan; Liu, Jing-Yu; Li, Yue-Sheng; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12926–; doi:10.1039/c4dt01166j

data_7031536
_publ_section_title
;
 [ONN]-type amine pyridine(s) phenolate-based oxovanadium(v) catalysts for
 ethylene homo- and copolymerization.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12926
_journal_paper_doi               10.1039/c4dt01166j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C22 H33 N2 O5 V, C H2 Cl2'
_chemical_formula_sum            'C23 H35 Cl2 N2 O5 V'
_chemical_formula_weight         541.37
_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                110.703(1)
_cell_angle_beta                 102.623(1)
_cell_angle_gamma                91.396(1)
_cell_formula_units_Z            8
_cell_length_a                   13.2554(5)
_cell_length_b                   19.2889(8)
_cell_length_c                   23.4680(9)
_cell_measurement_reflns_used    4234
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.19
_cell_volume                     5443.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0324
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29328
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1228
_refine_ls_number_reflns         20425
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0970P)^2^+0.6395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.2128
_reflns_number_gt                12242
_reflns_number_total             20425
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt01166j2.cif
_cod_data_source_block           wjb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031534--7031536.cif.
;
_cod_database_code               7031536