A new ONO(3-) trianionic pincer ligand with intermediate flexibility and its tungsten alkylidene and alkylidyne complexes.
VenkatRamani, Sudarsan; Ghiviriga, Ion; Abboud, Khalil A.; Veige, Adam S.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 18475–18486; doi:10.1039/c5dt02911b

data_7036383
_publ_section_title
;
 A new ONO(3-) trianionic pincer ligand with intermediate flexibility and
 its tungsten alkylidene and alkylidyne complexes.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18475
_journal_page_last               18486
_journal_paper_doi               10.1039/c5dt02911b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C38 H62 Cl N O3 W'
_chemical_formula_weight         800.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-27 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.8459(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.8944(19)
_cell_length_b                   14.716(1)
_cell_length_c                   20.1230(14)
_cell_measurement_reflns_used    9550
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     7794.6(9)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            91255
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         1.547
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.066
_exptl_absorpt_correction_T_max  0.8882
_exptl_absorpt_correction_T_min  0.5561
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       plates
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         8954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+34.9471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8263
_reflns_number_total             8954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02911b2.cif
_cod_data_source_block           sud12
_cod_depositor_comments
'Adding full bibliography for 7036383--7036384.cif.'
_cod_database_code               7036383
_shelx_estimated_absorpt_t_min   0.543
_shelx_estimated_absorpt_t_max   0.879
_shelxl_version_number           2013-3
_shelx_res_checksum              50532