Tetracarbonylbis[(2-methoxyphenyl)diphenylphosphine-<i>P</i>]tungsten Dichloromethane 0.25-Solvate
Dahlenburg, Lutz; Herbst, Konrad; Knoch, Falk; Acta Crystallographica Section C 53 (1997) 1188–1190; doi:10.1107/S0108270197006136

data_2006509
_publ_section_title
;
 Tetracarbonylbis[(2-methoxyphenyl)diphenylphosphine-<i>P</i>]tungsten
 Dichloromethane 0.25-Solvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1188
_journal_page_last               1190
_journal_paper_doi               10.1107/S0108270197006136
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[W(C19 H17 O P)2 (C O)4].0.25C H2 Cl2'
_chemical_formula_sum            'C42.25 H34.5 Cl0.5 O6 P2 W'
_chemical_formula_weight         901.71
_chemical_name_systematic
;
 Tetracarbonylbis[(2-methoxyphenyl)diphenylphosphane]tungsten-dichloromethane
 (4/1)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'SHELXL93 (Sheldrick, 1993)'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.524(8)
_cell_length_b                   15.174(5)
_cell_length_c                   10.978(3)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     4018(2)
_computing_cell_refinement       P3/V
_computing_data_collection       'P3/V (Siemens, 1989)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5641
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.032
_exptl_absorpt_correction_T_max  0.22
_exptl_absorpt_correction_T_min  0.14
_exptl_absorpt_correction_type
;
\y scans (SHELXTL-Plus; Sheldrick, 1990)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1794
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.838
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.165
_refine_ls_goodness_of_fit_obs   1.232
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4461
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.164
_refine_ls_restrained_S_obs      1.231
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_obs          .0402
_refine_ls_shift/esd_max         0.035
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0927P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1478
_refine_ls_wR_factor_obs         .1453
_reflns_number_observed          3878
_reflns_number_total             4461
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1228.cif
_cod_data_source_block           herb04
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        4019(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C42.25 H34.50 Cl0.50 O6 P2 W'
_cod_database_code               2006509