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_2002003
_publ_section_title
;
 Two iron--tricarbonyl complexes with substituted
 bicyclo[2.2.2]octadienes
;
_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         '[Fe1 (C10 H8 N2) (C1 O1)3]'
_chemical_formula_sum            'C13 H8 Fe N2 O3'
_chemical_formula_weight         296.07
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 99.16(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.525(2)
_cell_length_b                   13.183(4)
_cell_length_c                   14.031(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      10
_cell_volume                     1191.5(7)
_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       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3235
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        3.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.27
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange--yellow
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.315
_refine_ls_goodness_of_fit_obs   1.64
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2270
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef Fsqr
_refine_ls_weighting_details
'w = 1/\s(F~o~)^2^=[4x(F~o~^2^)/\s(F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          2270
_reflns_number_total             2853
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            sh1001.cif
_cod_data_source_block           sh1001_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/\s(F~o~)^2^=[4x(F~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^=[4x(F~o~^2^)/\s(F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1191.0(10)
_cod_original_formula_sum        'C13 H8 Fe1 N2 O3'
_cod_database_code               2002003