(<i>E</i>)-1,3-Diferrocenyl-2-buten-1-one‒Water (4/1)
Erasmus, J. J. C.; Lamprecht, G. J.; Swarts, J. C.; Roodt, A.; Oskarsson, Å.; Acta Crystallographica Section C 52 (1996) 3000–3002; doi:10.1107/S0108270196004258

data_2005697
_publ_section_title
;
 (<i>E</i>)-1,3-Diferrocenyl-2-buten-1-one--Water (4/1)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3000
_journal_page_last               3002
_journal_paper_doi               10.1107/S0108270196004258
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C14 H12 O)] , 0.25H2 O'
_chemical_formula_moiety
;
[C~5~H~5~FeC~5~H~4~COCHC(CH~3~)C~5~H~4~FeC~5~H~5~]
;
_chemical_formula_sum            'C48 H45 Fe4 O2.5'
_chemical_formula_weight         885.24
_chemical_melting_point          389
_chemical_name_systematic
;
(E)-1,3-diferrocenyl-2-buten-1-one
;
_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           SHELXL
_cell_angle_alpha                79.80(1)
_cell_angle_beta                 88.90(1)
_cell_angle_gamma                82.60(1)
_cell_formula_units_Z            2
_cell_length_a                   12.202(1)
_cell_length_b                   12.364(2)
_cell_length_c                   13.290(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1956.9(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.1984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7193
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      1.488
_exptl_crystal_density_method    'flotation in NaI/H~2~O'
_exptl_crystal_description       Diamond
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.562
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.110
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_hydrogen_treatment
'H atoms riding (except for the water molecule, see text)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_obs          0.0398
_refine_ls_shift/esd_max         0.059
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.6600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1203
_refine_ls_wR_factor_obs         0.0951
_reflns_number_observed          4526
_reflns_number_total             6844
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1313.cif
_cod_data_source_block           feacac
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.6600P] 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^)+(0.0500P)^2^+0.6600P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C48 H45 Fe4 O2.50'
_cod_database_code               2005697