Extended-chain, multinuclear transition metal complexes bridged by cyanodiazenido(1-), [N=N-C[triple bond, length as m-dash]N]-, ligands.
Chan, Yun Fu; Chippindale, Ann M.; Colquhoun, Howard M.; Drew, Michael G. B.; Williams, David J.; Dalton transactions (Cambridge, England : 2003)  (2007) 3538–3545; doi:10.1039/b704367h

data_7005681
_publ_section_title
;
 Extended-chain, multinuclear transition metal complexes bridged by
 cyanodiazenido(1-), [N=N-C[triple bond, length as m-dash]N]-, ligands.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3538
_journal_page_last               3545
_journal_paper_doi               10.1039/b704367h
_journal_year                    2007
_chemical_compound_source
;

?

;
_chemical_formula_moiety
;
' C53 H51 Br N3 O P4 W, 0.5(C2 H4 Cl4), B F4 '
;
_chemical_formula_sum            'C54 H53 B Br Cl2 F4 N3 O P4 W'
_chemical_formula_weight         1305.39
_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
_audit_creation_date             07-14-03
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                94.185(1)
_cell_angle_beta                 110.576(1)
_cell_angle_gamma                105.6456(13)
_cell_formula_units_Z            2
_cell_length_a                   13.4062(3)
_cell_length_b                   13.6587(3)
_cell_length_c                   16.5249(5)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2680.26(12)
_computing_cell_refinement
;

Denzo/Scalepack (Otwinowski & Minor, 1996)

;
_computing_data_collection
;

COLLECT (Nonius BV, 1997)

;
_computing_data_reduction
;

Denzo/Scalepack (Otwinowski & Minor, 1996)

;
_computing_molecular_graphics
;

CAMERON (Watkin et al 1996)

;
_computing_publication_material
;

CRYSTALS (Watkin et al 2001)

;
_computing_structure_refinement
;

CRYSTALS (Watkin et al 2001)

;
_computing_structure_solution
;

SIR92 (Altomare et al, 1994)

;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
;

Nonius Kappa CCD

;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20719
_diffrn_reflns_theta_full        26.828
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         5.108
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.175
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

Denzo/Scalepack (Otwinowski & Minor, 1996)

;
_exptl_crystal_colour            ' orange-red '
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             1300.000
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.32
_refine_diff_density_min         -1.26
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1188
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         6454
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.001228
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;

Method = Prince modified Chebychev polynomial, (Watkin, 1994)

W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

0.516 0.958E-01 0.280

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1075
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0584
_reflns_limit_h_max              15
_reflns_limit_h_min              -17
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                6454
_reflns_number_total             12141
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b704367h.txt
_cod_data_source_block           8
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C54 H53 B Br Cl2 F4 N3 O P4 W '
_cod_database_code               7005681