Formation of novel diaza-metallacycles by insertion of tungsten(ii) aryloxides into aromatic diazine ringsElectronic supplementary information (ESI) available: synthesis of compounds 1???4. See http://www.rsc.org/suppdata/cc/b2/b207805h/
Lentz, Margaret R.; Fanwick, Phillip E.; Rothwell, Ian P.; Chemical Communications  (2002) 2482–; doi:10.1039/b207805h

data_7114268
_publ_section_title
;
 Formation of novel diaza-metallacycles by insertion of tungsten(ii)
 aryloxides into aromatic diazine ringsElectronic supplementary
 information (ESI) available: synthesis of compounds 1???4. See
 http://www.rsc.org/suppdata/cc/b2/b207805h/
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2482
_journal_paper_doi               10.1039/b207805h
_journal_year                    2002
_chemical_formula_sum            'C71 H57 N2 O2 P W'
_chemical_formula_weight         1185.08
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             26-02-01
_audit_creation_method           from_MolEN_and_SHELXL
_audit_update_record             ' ?'
_cell_angle_alpha                70.6136(7)
_cell_angle_beta                 73.1055(6)
_cell_angle_gamma                71.1026(11)
_cell_formula_units_Z            2
_cell_length_a                   11.32550(10)
_cell_length_b                   16.3547(3)
_cell_length_c                   18.3239(3)
_cell_measurement_reflns_used    32746
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2964.61(8)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
ORTEP (Johnson, 1976)
PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF92,_Beurskins,_1992)
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32746
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    2.060
_exptl_absorpt_correction_T_max  0.6623
_exptl_absorpt_correction_T_min  0.4759
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_description       plate
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.03
_refine_diff_density_min         -1.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         13868
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.085
_reflns_number_gt                12283
_reflns_number_total             13873
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b207805h.txt
_cod_data_source_block           WPHTHA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2964.61(10)
_cod_original_sg_symbol_H-M      'p -1'
_cod_original_formula_sum        'C71 H57 N2 O2 P1 W1'
_cod_database_code               7114268