Effective bromo and chloro peroxidation catalysed by tungsten(vi) amino triphenolate complexes.
Badetti, Elena; Romano, Francesco; Marchiò, Luciano; Taşkesenlioğlu, Sara; Daştan, Arif; Zonta, Cristiano; Licini, Giulia; Dalton transactions (Cambridge, England : 2003) 45 (2016) 14603–14608; doi:10.1039/c6dt01780k

data_7039536
_publ_section_title
;
 Effective bromo and chloro peroxidation catalysed by tungsten(vi) amino
 triphenolate complexes.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14603
_journal_page_last               14608
_journal_paper_doi               10.1039/c6dt01780k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C47 H70 N2 O5 W'
_chemical_formula_sum            'C47 H70 N2 O5 W'
_chemical_formula_weight         926.90
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-07 deposited with the CCDC.
2016-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.152(2)
_cell_length_b                   15.861(2)
_cell_length_c                   19.966(2)
_cell_measurement_reflns_used    44585
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      1.64
_cell_volume                     4798.3(10)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    Sir2004
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart APEXII CCD'
_diffrn_measurement_method       'theta & omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57103
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.577
_diffrn_reflns_theta_min         1.640
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.450
_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2007/4 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       plate
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.231
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Flack x determined using 3520 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         9946
_refine_ls_number_restraints     206
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+2.1103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                8818
_reflns_number_total             9946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01780k1.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7039536--7039537.cif.'
_cod_database_code               7039536
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              66926