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_7118735
_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_moiety         'C50 H70 Cl4 N4 W2, C16 H32 Li O4'
_chemical_formula_sum            'C66 H102 Cl4 Li N4 O4 W2'
_chemical_formula_weight         1531.94
_chemical_name_systematic        W2(DippF)2Cl4Li
_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   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                90
_cell_angle_beta                 113.0650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.7527(9)
_cell_length_b                   12.0648(5)
_cell_length_c                   25.9809(14)
_cell_measurement_temperature    100(2)
_cell_volume                     6850.2(5)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker APEXII SAINT'
_computing_molecular_graphics    'SHELXP-2014/7 (Sheldrick, 2014)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       'Bruker CMOS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            71366
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.177
_diffrn_reflns_theta_max         24.177
_diffrn_reflns_theta_min         1.864
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    3.559
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEXII sadabs'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       Block
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         7.456
_refine_diff_density_min         -3.690
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5451
_refine_ls_number_restraints     361
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.1015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+632.5916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2071
_refine_ls_wR_factor_ref         0.2153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4689
_reflns_number_total             5451
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc09972b2.cif
_cod_data_source_block           bigcella_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118735--7118736.cif.
;
_cod_database_code               7118735
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              43053