{[(1<i>R</i>,2<i>S</i>,3<i>R</i>,6<i>R</i>)-2-(<i>tert</i>-Butyldimethylsilyloxymethyl)-6-(2-furyl)-3-methyl-4-oxocyclohexyl](methoxy)methylene}pentacarbonyltungsten(0)
García-Granda, Santiago; Pérez-Carreqo, Enrique; Paneque-Quevedo, Armando A.; Barluenga, Sofía; Martín, Alfredo; Acta Crystallographica Section C 50 (1994) 1430–1432; doi:10.1107/S0108270194003173

data_2010055
_publ_section_title
{[(1<i>R</i>,2<i>S</i>,3<i>R</i>,6<i>R</i>)-2-(<i>tert</i>-Butyldimethylsilyloxymethyl)-6-(2-furyl)-3-methyl-4-oxocyclohexyl](methoxy)methylene}pentacarbonyltungsten(0)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1430
_journal_page_last               1432
_journal_paper_doi               10.1107/S0108270194003173
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[W (C O5) (C20 H32 O4 Si)]'
_chemical_formula_sum            'C25 H32 O9 Si W'
_chemical_formula_weight         688.45
_chemical_name_systematic
;
[pentacarbonyl[1'R,2'S,3'R,6'R-2'-tert-buthyldimethylsilyloxy-6'-
(2-furyl)-4'-oxo]cyclohex-1'-ylmethoxymethylen]tungsten(0) complex
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL93
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.807(19)
_cell_length_b                   15.163(5)
_cell_length_c                   21.47(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     2867(8)
_computing_cell_refinement       'CRYSDA DIRDIF (Beurskens et al., 1992)'
_computing_data_collection       'Enraf-Nonius CAD-4 software'
_computing_data_reduction        'DATAR (local program)'
_computing_molecular_graphics    'EUCLID (Spek, 1982)'
_computing_publication_material  'SHEXL93; PARST (Nardelli, 1983)'
_computing_structure_refinement
'SHELX76 (Sheldrick, 1976; Van der Maelen, 1991); SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  0.029
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5788
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.117
_exptl_absorpt_correction_T_max  1.16
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type
'semi-empirical (DIFABS: Walker & Stuart, 1983)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       'Transparent blocks'
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.352
_refine_ls_abs_structure_details 'see text'
_refine_ls_abs_structure_Flack   -0.013(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_hydrogen_treatment    'H-atom treatment?'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_obs          0.0178
_refine_ls_shift/esd_max         0.173
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0255P)^2^ + 0.9420P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0477
_refine_ls_wR_factor_obs         0.0469
_reflns_number_observed          4558
_reflns_number_total             '5038 (including ? Friedel pairs)'
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            mu1103.cif
_cod_data_source_block           am6192
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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        2867.(9)
_cod_original_sg_symbol_H-M      'P21 21 21'
_cod_original_formula_sum        'C25 H32 O9 Si1 W1'
_cod_database_code               2010055