Tricarbonyl(η^5^-2,4-dimethylpentadienyl)iron Tetrafluoroborate
Rheingold, A. L.; Haggerty, B. S.; Ma, H.; Ernst, R. D.; Acta Crystallographica Section C 52 (1996) 1110–1112; doi:10.1107/S010827019501465X

data_2004874
_publ_section_title
;
 Tricarbonyl(\h^5^-2,4-dimethylpentadienyl)iron Tetrafluoroborate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1110
_journal_page_last               1112
_journal_paper_doi               10.1107/S010827019501465X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C10 H11 B1 F4 Fe1 O3'
_chemical_formula_sum            'C10 H11 B F4 Fe O3'
_chemical_formula_weight         321.85
_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           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 91.34(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.095(3)
_cell_length_b                   10.098(3)
_cell_length_c                   11.607(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1300.1(7)
_diffrn_measurement_device       'Nicolet R3m'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2606
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.64
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.600
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1436
_refine_ls_R_factor_obs          0.0742
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0010F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0773
_reflns_number_observed          1435
_reflns_number_total             2544
_reflns_observed_criterion       F~o~>5\s(F~o~)
_cod_data_source_file            fg1014.cif
_cod_data_source_block           fg1014a
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0010F~o~^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^2^(F~o~) + 0.0010F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1300.2(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C10 H11 B1 F4 Fe1 O3'
_cod_database_code               2004874