4-(Ferrocenylmethyl)-2,2,6,6-tetramethyl-3,5-heptanedione, a non-enolized 1,3-diketone
Ferguson, George; Glidewell, Christopher; Zakaria, Choudhury M.; Acta Crystallographica Section C 50 (1994) 1673–1676; doi:10.1107/S0108270194008486

data_2010136
_publ_section_title
;
 4-(Ferrocenylmethyl)-2,2,6,6-tetramethyl-3,5-heptanedione, a
 non-enolized 1,3-diketone
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1673
_journal_page_last               1676
_journal_paper_doi               10.1107/S0108270194008486
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C22 H30 Fe O2 '
_chemical_formula_sum            'C22 H30 Fe O2'
_chemical_formula_weight         382.32
_chemical_name_common            4,4-Dimethyl-3-oxo-2-pivaloylpentylferrocene
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                72.611(9)
_cell_angle_beta                 88.277(12)
_cell_angle_gamma                82.632(12)
_cell_formula_units_Z            2
_cell_length_a                   5.8899(6)
_cell_length_b                   11.7768(12)
_cell_length_c                   15.2335(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.50
_cell_measurement_theta_min      9.50
_cell_volume                     1000.00(19)
_computing_cell_refinement       'Enraf Nonius DETTH and CELDIM'
_computing_data_collection       'Enraf Nonius Cad4'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94,  SHELXL-93'
_computing_structure_refinement  'NRCVAX LSTSQ and SHELXL-93'
_computing_structure_solution    'Patterson heavy atom method'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       '\q/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71067
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4358
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.76
_exptl_absorpt_correction_T_max  0.8390
_exptl_absorpt_correction_T_min  0.7048
_exptl_absorpt_correction_type   'empirical, 5 \y scans, 4\% steps'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       'block cut from needle'
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_hydrogen_treatment    'H atoms riding, C-H 0.95\%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4358
_refine_ls_number_restraints     209
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_obs          0.0300
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0491P)^2^+0.1339P]
where  P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0837
_refine_ls_wR_factor_obs         0.0805
_reflns_number_observed          3676
_reflns_number_total             4358
_reflns_observed_criterion       Inet>2.0\s(Inet)
_cod_data_source_file            ab1202.cif
_cod_data_source_block           94-03cg
_cod_depositor_comments
;
 Marking atoms 'Cp1', 'Cp1' and 'Cg2' as dummy atoms.

 Antanas Vaitkus,
 2017-02-19

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        1000.00(18)
_cod_original_formula_sum        'C22 H30 Fe O2 '
_cod_database_code               2010136