Hexafluorophosphate Salts of Cyclopentadienyliron(II) Complexes of Dibenzodioxin and 1-Methyldibenzodioxin
Piorko, A.; Christie, S.; Zaworotko, M.J.; Acta Crystallographica Section C 51 (1995) 26–29; doi:10.1107/S010827019400363X

data_2010357
_publ_section_title
;
 Hexafluorophosphate Salts of Cyclopentadienyliron(II) Complexes of
 Dibenzodioxin and 1-Methyldibenzodioxin
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              26
_journal_page_last               29
_journal_paper_doi               10.1107/S010827019400363X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C17 H13 Fe O2 , P F6'
_chemical_formula_sum            'C17 H13 F6 Fe O2 P'
_chemical_formula_weight         450.10
_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                 108.603(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.0301(14)
_cell_length_b                   13.7114(8)
_cell_length_c                   11.6012(12)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    290
_cell_measurement_theta_max      45
_cell_measurement_theta_min      35
_cell_volume                     1662.9(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3072
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.07
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.80
_exptl_crystal_description       cube
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.630
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2281
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.109
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.000005(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          2281
_reflns_number_total             2914
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            bk1012.cif
_cod_data_source_block           bk1012_structure_1_of_2
_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~) +
0.000005(F~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~) + 0.000005(F~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_database_code               2010357