Unprecedented W2(0) quadruply bonded complex supported by π-donor ligands.
Ventura, K.; Prat, J. R.; Aguirre Quintana, L. M.; Goos, A.; Villagran, D.; Chemical communications (Cambridge, England) 52 (2016) 3974–3976; doi:10.1039/c5cc09972b

data_7118736
_publ_section_title
;
 Unprecedented W2(0) quadruply bonded complex supported by \p-donor
 ligands.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3974
_journal_page_last               3976
_journal_paper_doi               10.1039/c5cc09972b
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C58 H88 K2 N4 O2 W2'
_chemical_formula_weight         1319.22
_chemical_name_systematic        W2(DippF)2K2
_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
;
2015-10-21 deposited with the CCDC.
2016-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                96.119(6)
_cell_angle_beta                 99.340(6)
_cell_angle_gamma                105.700(6)
_cell_formula_units_Z            2
_cell_length_a                   10.879(2)
_cell_length_b                   13.364(3)
_cell_length_c                   23.272(5)
_cell_measurement_temperature    100(2)
_cell_volume                     3173.4(12)
_computing_cell_refinement       'Apex II Bruker 2015'
_computing_data_collection       'Apex II Bruker 2015'
_computing_data_reduction        'Apex II Bruker 2015'
_computing_molecular_graphics    'Apex II Bruker 2015'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'D8 quest'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_laue_measured_fraction_full 0.966
_diffrn_reflns_laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28893
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        20.841
_diffrn_reflns_theta_max         20.841
_diffrn_reflns_theta_min         2.388
_diffrn_source                   'Mo sealed tube'
_exptl_absorpt_coefficient_mu    3.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SadAbs'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       plate
_exptl_crystal_F_000             1326
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7446
_exptl_transmission_factor_min   0.5817
_refine_diff_density_max         2.715
_refine_diff_density_min         -2.428
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         6451
_refine_ls_number_restraints     661
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0740
_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^)+(0.1196P)^2^+135.4914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2446
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4600
_reflns_number_total             6451
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc09972b2.cif
_cod_data_source_block           basic_a
_cod_depositor_comments
;
Adding full bibliography for 7118735--7118736.cif.

2018-10-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C116 H176 K4 N8 O4 W4'
_cod_original_formula_weight         2638.44
_cod_original_formula_units_Z            1
_cod_original_cell_volume        3173.6(11)
_cod_database_code               7118736
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              28628