(2<i>S</i>)-(+)-Dicarbonyl(η^4^-2,6,6-trimethylcyclohepta-2,4-dienone)(triphenylphosphine-<i>P</i>)iron
Petrowitsch, Tanja; Grosser, Rolf; Schürmann, Markus; Preut, Hans; Eilbracht, Peter; Acta Crystallographica Section C 53 (1997) 1383–1384; doi:10.1107/S010827019700718X

data_2006608
_publ_section_title
(2<i>S</i>)-(+)-Dicarbonyl(\h^4^-2,6,6-trimethylcyclohepta-2,4-dienone)(triphenylphosphine-<i>P</i>)iron
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1383
_journal_page_last               1384
_journal_paper_doi               10.1107/S010827019700718X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Fe (C10 H14 O) (C18 H15 P) (C O)2]'
_chemical_formula_sum            'C30 H29 Fe O3 P'
_chemical_formula_weight         524.35
_chemical_melting_point          449
_chemical_name_systematic
;
(2S)-(+)-Dicarbonyl[h5-(2,6,6-trimethyl-cyclohepta-2,4-diene-1-on)]
triphenylphosphan-iron
;
_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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.497(2)
_cell_length_b                   13.332(3)
_cell_length_c                   19.369(4)
_cell_measurement_reflns_used    94916
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      4.64
_cell_volume                     2710.6(10)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'NONIUS Kappa CCD'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL93, PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method
'360 frames via \w-rotation (\D\w = 1\%) and two times 3 s per frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            94916
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         4.64
_diffrn_standards_decay_%        0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.186
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.011(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.825
_refine_ls_goodness_of_fit_obs   0.952
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.825
_refine_ls_restrained_S_obs      0.952
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_obs          .034
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0174P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.050
_refine_ls_wR_factor_obs         .044
_reflns_number_gt                3044
_reflns_number_total             5101
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1298.cif
_cod_data_source_block           ccd044
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not determined' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0174P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0174P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006608