(η^5^-Cyclopentadienyl)[(1,2,3,4,4a,10a-η^6^)-2-methylthianthrene]iron(II) hexafluorophosphate
Christie, Sean; Piórko, Adam; Zaworotko, Michael J.; Acta Crystallographica Section C 50 (1994) 1868–1870; doi:10.1107/S0108270194008383

data_2010347
_publ_section_title
;
 (\h^5^-Cyclopentadienyl)[(1,2,3,4,4a,10a-\h^6^)-2-methylthianthrene]iron(II)
 hexafluorophosphate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1868
_journal_page_last               1870
_journal_paper_doi               10.1107/S0108270194008383
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C18 H15 F6 Fe1 P1 S2'
_chemical_formula_sum            'C18 H15 F6 Fe P S2'
_chemical_formula_weight         496.2
_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                 102.081(11)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.7224(16)
_cell_length_b                   11.335(3)
_cell_length_c                   18.0256(15)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    290
_cell_measurement_theta_max      45
_cell_measurement_theta_min      35
_cell_volume                     1942.5(6)
_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  0.020
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3628
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.12
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.70
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.650
_refine_ls_goodness_of_fit_obs   4.67
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2546
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.00003F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          2546
_reflns_number_total             3414
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            st1085.cif
_cod_data_source_block           st1085a
_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~) +
0.00003F~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~) + 0.00003F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1942(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H15 F6 Fe1 P1 S2'
_cod_database_code               2010347