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_7114266
_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_moiety         'C67 H55 N2 O2 P1 W1,2(C6 H6)'
_chemical_formula_sum            'C79 H67 N2 O2 P W'
_chemical_formula_weight         1291.25
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.3130(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.8331(5)
_cell_length_b                   11.5704(3)
_cell_length_c                   44.5364(12)
_cell_measurement_reflns_used    59698
_cell_measurement_temperature    150
_cell_measurement_theta_max      22
_cell_measurement_theta_min      5
_cell_volume                     12548.0(5)
_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_(DIRDIF99,_Beurskins,_1999)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9851
_diffrn_measured_fraction_theta_max 0.9851
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.126
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            59698
_diffrn_reflns_theta_full        23.0
_diffrn_reflns_theta_max         22.94
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    1.953
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.4658
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_description       plate
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.01
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1527
_refine_ls_number_reflns         16755
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'                                                                '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.084
_reflns_number_gt                9947
_reflns_number_total             16755
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b207805h.txt
_cod_data_source_block           WPYRID
_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.

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
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 (190
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
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 (264
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        12548.0(10)
_cod_original_formula_sum        'C79 H67 N2 O2 P1 W1'
_cod_database_code               7114266