Tetrafluoroborate Salt of Tricarbonyl(2-methoxy-η^5^-cyclohexadienyl)iron(II)
DeBord, J. R. D.; George, T. A.; Ross, II, C. R.; Stezowski, J. J.; Acta Crystallographica Section C 53 (1997) 45–47; doi:10.1107/S0108270196011584

data_2005842
_publ_section_title
;
 Tetrafluoroborate Salt of
 Tricarbonyl(2-methoxy-\h^5^-cyclohexadienyl)iron(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              45
_journal_page_last               47
_journal_paper_doi               10.1107/S0108270196011584
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Fe (C7 H9 O) (C O)3] [B F4]'
_chemical_formula_structural     '[Fe(CO)3(C7H9O)][BF4]'
_chemical_formula_sum            'C10 H9 B F4 Fe O4'
_chemical_formula_weight         335.83
_chemical_name_systematic
;
tricarbonyl(2-methoxycyclohexadienyl)-iron(II)-tatrafluoroborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.177(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3811(11)
_cell_length_b                   13.2775(12)
_cell_length_c                   10.4870(10)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      11.95
_cell_volume                     1293.0(2)
_computing_cell_refinement       XSCANS2.0
_computing_data_collection       'XSCANS2.0 (Siemens, 1992)'
_computing_data_reduction        XSCANS2.0
_computing_molecular_graphics    'INSIGHT95 (Biosym Technologies, 1995)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 1994)'
_computing_structure_solution    'XS (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 '
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2852
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.08
_refine_ls_goodness_of_fit_obs   1.144
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2140
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.163
_refine_ls_restrained_S_obs      1.143
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_obs          0.067
_refine_ls_shift/esd_max         0.03
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0166P)^2^+6.5923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.150
_refine_ls_wR_factor_obs         0.1174
_reflns_number_observed          1459
_reflns_number_total             2205
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1242.cif
_cod_data_source_block           n4015mr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 'calc w =
1/[\s^2^(Fo^2^)+(0.0166P)^2^+6.5923P] where P=(Fo^2^+2Fc^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^(Fo^2^)+(0.0166P)^2^+6.5923P] where P=(Fo^2^+2Fc^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/n'
_cod_database_code               2005842