A Strong Metal-to-Metal Interaction in an Edge-Sharing Bioctahedral Compound that Leads to a Very Short Tungsten-Tungsten Double Bond.
Chiarella, Gina M.; Cotton, F. Albert; Murillo, Carlos A.; Zhao, Qinliang; Inorganic chemistry 53 (2014) 2288–2295; doi:10.1021/ic402992n

data_4337248
_publ_section_title
;
 A Strong Metal-to-Metal Interaction in an Edge-Sharing Bioctahedral
 Compound that Leads to a Very Short Tungsten-Tungsten Double Bond.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2288
_journal_page_last               2295
_journal_paper_doi               10.1021/ic402992n
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         C22H40Cl4N6O2W2,2(C11H22N3),2(CH2Cl2)
_chemical_formula_sum            'C46 H88 Cl8 N12 O2 W2'
_chemical_formula_weight         1492.58
_chemical_name_common
(H2TMhpp)2[W2(&#x00A6;&#x00CC;-O)2(&#x00A6;&#x00CC;-TMhpp)2Cl4]
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
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_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.952(7)
_cell_length_b                   19.560(7)
_cell_length_c                   17.598(7)
_cell_measurement_temperature    213(2)
_cell_volume                     6179(4)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    XP
_computing_publication_material  CIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37512
_diffrn_reflns_theta_full        27.27
_diffrn_reflns_theta_max         27.27
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    4.111
_exptl_absorpt_correction_T_max  0.4515
_exptl_absorpt_correction_T_min  0.3272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.910
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         6926
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+4.7455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                3580
_reflns_number_total             6926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402992n_si_001.cif
_cod_data_source_block           g4-61
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4337248