[(5a,6,7,8,9,9a-η^6^)-[1,4]Benzodioxino[2,3-<i>b</i>]pyridine](η^5^-cyclopentadienyl)iron(II) hexafluorophosphate
Piórko, A.; Christie, S.; Zaworotko, M.J.; Acta Crystallographica Section C 50 (1994) 1544–1545; doi:10.1107/S0108270194003288

data_2010125
_publ_section_title
;[(5a,6,7,8,9,9a-\h^6^)-[1,4]Benzodioxino[2,3-<i>b</i>]pyridine](\h^5^-cyclopentadienyl)iron(II)
 hexafluorophosphate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1544
_journal_page_last               1545
_journal_paper_doi               10.1107/S0108270194003288
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C16 H12 F6 Fe1 N1 O2 P1'
_chemical_formula_sum            'C16 H12 F6 Fe N O2 P'
_chemical_formula_weight         451.08
_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                 97.12(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.053(3)
_cell_length_b                   13.955(2)
_cell_length_c                   14.843(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    290
_cell_measurement_theta_max      38
_cell_measurement_theta_min      28
_cell_volume                     1655.2(9)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2332
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        -6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.08
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.81
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.290
_refine_ls_goodness_of_fit_obs   2.42
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1418
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.00007F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          1418
_reflns_number_total             2156
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            st1084.cif
_cod_data_source_block           st1084_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-26

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) +
0.00007F~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~) + 0.00007F~o~^2^]'.

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_original_formula_sum        'C16 H12 F6 Fe1 N1 O2 P1'
_cod_database_code               2010125