Two iron‒tricarbonyl complexes with substituted bicyclo[2.2.2]octadienes
Irngartinger, H.; Oeser, T.; Köhler, C.-M.; Acta Crystallographica Section C 49 (1993) 378–381; doi:10.1107/S0108270192005924

data_2002004
_publ_section_title
;
 Two iron--tricarbonyl complexes with substituted
 bicyclo[2.2.2]octadienes
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              378
_journal_page_last               381
_journal_paper_doi               10.1107/S0108270192005924
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'Fe (C12 H14 O4) (C1 O1)3'
_chemical_formula_sum            'C15 H14 Fe O7'
_chemical_formula_weight         361.96
_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           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 91.030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1800(10)
_cell_length_b                   8.0970(10)
_cell_length_c                   23.059(4)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      9
_cell_volume                     1527.0(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71071
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            4035
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.02
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.382
_refine_ls_goodness_of_fit_obs   1.80
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2849
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s(F~o~)^2^=[4xF~o~^2^/\s(F~o~^2^)^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          2849
_reflns_number_total             3652
_reflns_observed_criterion       F>2.5\s(F)
_cod_data_source_file            sh1001.cif
_cod_data_source_block           sh1001_structure_2_of_2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w=1/\s(F~o~)^2^=[4xF~o~^2^/\s(F~o~^2^)^2^]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/\s(F~o~)^2^=[4xF~o~^2^/\s(F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1527.0(7)
_cod_database_code               2002004