<i>cis</i>-Dicarbonylbis[1,2-ethanediylbis(diphenylphosphine)-<i>P,P</i>']tungsten(0) benzene sesquisolvate
Filippou, Alexander, C.; Philippopoulos, Athanassios, I.; Ziemer, Burkhard; Acta Crystallographica Section E 57 (2001) m338–m340; doi:10.1107/S1600536801010893

data_2200384
_publ_section_title
;<i>cis</i>-Dicarbonylbis[1,2-ethanediylbis(diphenylphosphine)-<i>P,P</i>']tungsten(0)
 benzene sesquisolvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m338
_journal_page_last               m340
_journal_paper_doi               10.1107/S1600536801010893
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[W (C O)2 (C26 H24 P2)2], 1.5C6 H6'
_chemical_formula_moiety         'C54 H48 O2 P4 W, 1.5C6 H6'
_chemical_formula_sum            'C63 H57 O2 P4 W'
_chemical_formula_weight         1153.82
_chemical_name_systematic
;
cis-Dicarbonylbis[1,2-ethanediylbis(diphenylphosphine)-P,P']tungsten(0)
benzene sesquisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                89.15(2)
_cell_angle_beta                 87.73(2)
_cell_angle_gamma                77.31(2)
_cell_formula_units_Z            4
_cell_length_a                   12.675(2)
_cell_length_b                   18.259(3)
_cell_length_c                   22.864(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     5158.1(15)
_computing_cell_refinement       IPDS2.87
_computing_data_collection       'IPDS2.87 (Stoe & Cie, 1997)'
_computing_data_reduction        IPDS2.87
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full .939
_diffrn_measured_fraction_theta_max .939
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method
'\f-oscillat., \f-incr. = 1.1\%, 218 exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0339
_diffrn_reflns_av_sigmaI/netI    .0348
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47419
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.409
_exptl_absorpt_correction_T_max  .7609
_exptl_absorpt_correction_T_min  .4458
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS32 in XRED1.08; Stoe & Cie, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .12
_refine_diff_density_max         .697
_refine_diff_density_min         -1.273
_refine_ls_extinction_coef       .00038(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .938
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1262
_refine_ls_number_reflns         18050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .938
_refine_ls_R_factor_all          .0295
_refine_ls_R_factor_gt           .0221
_refine_ls_shift/su_max          .020
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0344P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0534
_reflns_number_gt                15173
_reflns_number_total             18050
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6052.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_original_cell_volume        5158.1(16)
_cod_database_code               2200384
_cod_database_fobs_code          2200384