Pentacarbonyl[<i>N</i>,<i>N</i>-dimethyl-<i>N</i>'-(5-{2-[5-(4-pyridylethynyl)thiophen-2-yl]vinyl}thiophen-2-ylmethylene)benzene-1,4-diamine]tungsten(0)
Huang, Ping-Hsin; Huang, Tai-Hsiang; Shen, Jiun-Yi; Wen, Yuh-Sheng; Acta Crystallographica Section E 62 (2006) m432–m433; doi:10.1107/S1600536806003576

data_2208289
_publ_section_title
Pentacarbonyl[<i>N</i>,<i>N</i>-dimethyl-<i>N</i>'-(5-{2-[5-(4-pyridylethynyl)thiophen-2-yl]vinyl}thiophen-2-ylmethylene)benzene-1,4-diamine]tungsten(0)
_journal_coeditor_code           CI6751
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m432
_journal_page_last               m433
_journal_paper_doi               10.1107/S1600536806003576
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[W (C26 H21 N3 S2) (C O)5]'
_chemical_formula_moiety         'C31 H21 N3 O5 S2 W'
_chemical_formula_sum            'C31 H21 N3 O5 S2 W'
_chemical_formula_weight         763.48
_chemical_name_systematic
;
Pentacarbonyl[N,N-dimethyl-N'-(5-{2-[5-(4-pyridylethynyl)thiophen-2-
yl]vinyl}thiophen-2-ylmethylene)benzene-1,4-diamine]tungsten
;
_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-97
_cell_angle_alpha                89.6060(10)
_cell_angle_beta                 86.6600(10)
_cell_angle_gamma                63.5380(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6767(2)
_cell_length_b                   11.9258(2)
_cell_length_c                   13.0623(2)
_cell_measurement_reflns_used    5729
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      2.44
_cell_volume                     1486.08(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10804
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.072
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       Prism
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.593
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0123P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0401
_reflns_number_gt                4528
_reflns_number_total             5246
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6751.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2208289
_cod_database_fobs_code          2208289