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_7114267
_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            'C87 H71 N2 O2 P W'
_chemical_formula_weight         1391.37
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             16-08-00
_audit_creation_method           from_MolEN_and_SHELXL
_audit_update_record
; 
?
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.0186(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2150(2)
_cell_length_b                   32.4594(5)
_cell_length_c                   17.0957(2)
_cell_measurement_reflns_used    45504
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     6768.90(17)
_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)
Xtal_GX (Hall, 1995)
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_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45504
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    1.815
_exptl_absorpt_correction_T_max  0.7970
_exptl_absorpt_correction_T_min  0.5817
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_description       needle
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.85
_refine_ls_d_res_high            0.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         11445
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+3.2162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                12790
_reflns_number_total             1
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b207805h.txt
_cod_data_source_block           MRL7
_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        6768.9(3)
_cod_original_sg_symbol_H-M      'p 1 21/n 1'
_cod_original_formula_sum        'C87 H71 N2 O2 P1 W1'
_cod_database_code               7114267