Imidotungsten(VI) complexes with chelating amino and imino phenolates.
Hänninen, Mikko M; Sillanpää, Reijo; Kivelä, Henri; Lehtonen, Ari; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2868–2874; doi:10.1039/c0dt01438a

data_7015285
_publ_section_title
;
 Imidotungsten(VI) complexes with chelating amino and imino phenolates.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2868
_journal_page_last               2874
_journal_paper_doi               10.1039/c0dt01438a
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(C24 H35 Cl3 N2 O W), C7 H8'
_chemical_formula_sum            'C55 H78 Cl6 N4 O2 W2'
_chemical_formula_weight         1407.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
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_audit_creation_date             2010-10-14T17:04:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 102.8943(25)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   10.15330(40)
_cell_length_b                   21.67530(100)
_cell_length_c                   13.67660(50)
_cell_measurement_reflns_used    5038
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     2934.0(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.777226E-1
_diffrn_orient_matrix_UB_12      0.150119E-1
_diffrn_orient_matrix_UB_13      -0.530834E-1
_diffrn_orient_matrix_UB_21      0.503588E-1
_diffrn_orient_matrix_UB_22      -0.10747E-1
_diffrn_orient_matrix_UB_23      -0.527146E-1
_diffrn_orient_matrix_UB_31      -0.403964E-1
_diffrn_orient_matrix_UB_32      -0.422803E-1
_diffrn_orient_matrix_UB_33      -0.54483E-2
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13972
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.26
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.233
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.189
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5083
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+37.7363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                4128
_reflns_number_total             5083
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0dt01438a.txt
_cod_data_source_block           WNPhCl3-LiPr
_cod_original_cell_volume        2933.990(209)
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      p_1_21/n_1
_cod_database_code               7015285