3,4-Bis(<i>tert</i>-butoxy)-2,4-cyclopentadien-1-one and its <i>fac</i>-Tricarbonyliron(0) Complex
Solans, X.; Font-Bardia, M.; Acta Crystallographica Section C 51 (1995) 2255–2258; doi:10.1107/S0108270195003039

data_2004135
_publ_section_title
;
 3,4-Bis(<i>tert</i>-butoxy)-2,4-cyclopentadien-1-one and its
 <i>fac</i>-Tricarbonyliron(0) Complex
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2255
_journal_page_last               2258
_journal_paper_doi               10.1107/S0108270195003039
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C13 H20 O3'
_chemical_formula_weight         224.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 95.50(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.679(3)
_cell_length_b                   9.741(2)
_cell_length_c                   11.740(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     1329.5(6)
_computing_cell_refinement       'Philips software'
_computing_data_collection       'Philips software'
_computing_data_reduction        'CFEO (Solans, 1978)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIFTAB SHELXS86'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Philips PW1100 four-circle'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1432
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       0.007(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   0.930
_refine_ls_hydrogen_treatment
; all H atoms calculated and refined isotropically using a riding model and
an overall U~iso~
;
_refine_ls_number_parameters     153
_refine_ls_number_reflns         971
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(I)+(0.1058P)^2^+0.2110P] P = (|F~o~|^2^+2|F~c~|^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.126
_reflns_number_observed          971
_reflns_number_total             1021
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            jz1034.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/[\s^2^(I)+(0.1058P)^2^+0.2110P] P = (|F~o~|^2^+2|F~c~|^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^(I)+(0.1058P)^2^+0.2110P] P = (|F~o~|^2^+2|F~c~|^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004135