Chloropyridinebis[tricarbonyl(η^5^-cyclopentadienyl)tungstenio]indium
Nakazawa, Hiroshi; Itazaki, Masumi; Owaribe, Mari; Acta Crystallographica Section E 61 (2005) m945–m946; doi:10.1107/S1600536805011992

data_2205779
_publ_section_title
;
 Chloropyridinebis[tricarbonyl(\h^5^-cyclopentadienyl)tungstenio]indium
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m945
_journal_page_last               m946
_journal_paper_doi               10.1107/S1600536805011992
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[In {W (C5 H5) (C O)3}2 (C5 H5 N) Cl]'
_chemical_formula_moiety         'C21 H15 Cl In N O6 W2 '
_chemical_formula_sum            'C21 H15 Cl In N O6 W2'
_chemical_formula_weight         895.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.826(6)
_cell_angle_beta                 94.393(6)
_cell_angle_gamma                98.725(6)
_cell_formula_units_Z            2
_cell_length_a                   8.171(2)
_cell_length_b                   8.774(2)
_cell_length_c                   16.385(4)
_cell_measurement_reflns_used    4130
_cell_measurement_temperature    203.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     1154.0(5)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       'CRYSTALCLEAR (Rigaku, 2001)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF94 (Beurskens <i>et al.</i>, 1994)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9837
_diffrn_measured_fraction_theta_max 0.9837
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11515
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    11.098
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    2.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             820.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.00
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5204
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          -0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0303P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                3922
_reflns_number_total             5204
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6502.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C21 H15 Cl In N O6 W2 '
_cod_database_code               2205779
_cod_database_fobs_code          2205779