Synthesis and Characterization of Benzotriazole or Benzoxazole Phenoxide Ligands Supported Nb and Ta Metal Complexes and their Application for the Synthesis of Hyperbranched Polyglycerols by Ring-Opening Polymerisation of Glycidol
pappuru, sreenath; Chakraborty, Debashis; V, Ramkumar; Dalton Transactions  (2017) –; doi:10.1039/C7DT02839C

data_7044716
_publ_section_title
;
 Synthesis and Characterization of Benzotriazole or Benzoxazole Phenoxide
 Ligands Supported Nb and Ta Metal Complexes and their Application for the
 Synthesis of Hyperbranched Polyglycerols by Ring-Opening Polymerisation
 of Glycidol
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT02839C
_journal_year                    2017
_chemical_formula_moiety         'C13 H10 Cl4 N3 O Ta'
_chemical_formula_sum            'C13 H10 Cl4 N3 O Ta'
_chemical_formula_weight         546.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-01 deposited with the CCDC.
2017-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.006(3)
_cell_angle_beta                 119.103(3)
_cell_angle_gamma                111.100(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0945(7)
_cell_length_b                   10.1728(8)
_cell_length_c                   10.1749(8)
_cell_measurement_reflns_used    8401
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.39
_cell_volume                     831.82(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11824
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.197
_exptl_absorpt_coefficient_mu    7.251
_exptl_absorpt_correction_T_max  0.531
_exptl_absorpt_correction_T_min  0.264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADBAS (Bruker,2014)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.414
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.4761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2723
_reflns_number_total             2896
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02839c2.cif
_cod_data_source_block           tri_ta_1
_cod_original_cell_volume        831.82(11)
_cod_database_code               7044716
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.264
_shelx_estimated_absorpt_t_max   0.531
_shelx_res_checksum              24874