Pentacarbonyl-1κ<i>C</i>,2κ^4^<i>C</i>-bis[1,1(η^5^)-cyclopentadienyl](dimethylphenylphosphine-2κ<i>P</i>)-μ-dimethylphosphanido-niobiumtungsten
Oudet, P.; Kubicki, M. M.; Moise, C.; Acta Crystallographica Section C 51 (1995) 811–813; doi:10.1107/S0108270194007262

data_2003497
_publ_section_title
Pentacarbonyl-1\k<i>C</i>,2\k^4^<i>C</i>-bis[1,1(\h^5^)-cyclopentadienyl](dimethylphenylphosphine-2\k<i>P</i>)-\m-dimethylphosphanido-niobiumtungsten
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              811
_journal_page_last               813
_journal_paper_doi               10.1107/S0108270194007262
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'from acetone'
_chemical_formula_moiety         'C25 H27 Nb1 O5 P2 W1'
_chemical_formula_sum            'C25 H27 Nb O5 P2 W'
_chemical_formula_weight         746.20
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   14.290(3)
_cell_length_b                   13.571(2)
_cell_length_c                   27.314(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     5297(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            5653
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -5.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.999
_exptl_absorpt_correction_T_max  1.0621
_exptl_absorpt_correction_T_min  0.8122
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_description       'rhombic bipyramidal'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.7
_refine_diff_density_min         0.6
_refine_ls_extinction_method     'none ?'
_refine_ls_goodness_of_fit_obs   2.220
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2360
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.24
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(I)^2^ + (0.05I)^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          2360
_reflns_number_total             5192
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            pa1107.cif
_cod_data_source_block           pa1107a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-26

 Marking atoms 'Cp(1)' and 'Cp(2)' as dummy atoms.

 Antanas Vaitkus,
 2017-01-26

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s(I)^2^ +
(0.05I)^2^]^1/2^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s(I)^2^ + (0.05I)^2^]^1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5297
_cod_original_formula_sum        'C25 H27 Nb1 O5 P2 W1'
_cod_database_code               2003497