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_2010358
_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         'C18 H15 Fe O2 , P F6 , 0,5C4 H10 O'
_chemical_formula_sum            'C20 H20 F6 Fe O3 P'
_chemical_formula_weight         501.22
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 99.81(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   18.027(9)
_cell_length_b                   11.706(5)
_cell_length_c                   19.845(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    290
_cell_measurement_theta_max      40
_cell_measurement_theta_min      34
_cell_volume                     4127(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  0.017
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2782
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        -10
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.87
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.16
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     276
_refine_ls_number_reflns         2173
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.000100(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          2173
_reflns_number_total             2684
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            bk1012.cif
_cod_data_source_block           bk1012_structure_2_of_2
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-26

 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~) +
0.000100(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~) + 0.000100(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010358