The formation and transformation of metallacycles containing phosphorus or sulfur on molybdenum‒ or tungsten‒cobalt mixed-metal backbones ‡
King, Jason D.; Mays, Martin J.; Pateman, Giles E.; Raithby, Paul R.; Rennie, Moira A.; Solan, Gregory A.; Choi, Nick; Conole, Gráinne; McPartlin, Mary; Journal of the Chemical Society, Dalton Transactions  (1999) 4447–; doi:10.1039/a906607a

data_7027773
_publ_section_title
;
 The formation and transformation of metallacycles containing phosphorus
 or sulfur on molybdenum-- or tungsten--cobalt mixed-metal
 backbones&#x200A;&#x2021;
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4447
_journal_paper_doi               10.1039/a906607a
_journal_year                    1999
_chemical_formula_sum            'C37 H32 Co O6 P S2 W'
_chemical_formula_weight         910.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                76.22(3)
_cell_angle_beta                 76.57(3)
_cell_angle_gamma                73.19(3)
_cell_formula_units_Z            2
_cell_length_a                   9.555(2)
_cell_length_b                   10.419(2)
_cell_length_c                   19.358(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1763.8(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0959
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4918
_diffrn_reflns_theta_max         22.52
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    3.937
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.270
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_obs          0.0509
_refine_ls_shift/esd_max         0.035
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1224
_refine_ls_wR_factor_obs         0.1078
_reflns_number_observed          3460
_reflns_number_total             4618
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            906607asup1.cif
_cod_data_source_block           torq01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1763.8(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027773