Tris(1,10-phenanthroline)iron(II) diperchlorate hemihydrate
Koh, L. L.; Xu, Y.; Hsieh, A. K.; Song, B.; Wu, F.; Liangnian, J.; Acta Crystallographica Section C 50 (1994) 884–886; doi:10.1107/S0108270193011618

data_2009792
_publ_section_title
;
 Tris(1,10-phenanthroline)iron(II) diperchlorate hemihydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              884
_journal_page_last               886
_journal_paper_doi               10.1107/S0108270193011618
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C36 H24 Fe1 N6 2+,2(Cl1 O4) -,0.5(H2 O1)'
_chemical_formula_sum            'C36 H25 Cl2 Fe N6 O9'
_chemical_formula_weight         804.4
_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                 102.07(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   36.378(7)
_cell_length_b                   15.890(3)
_cell_length_c                   12.115(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      3.1
_cell_volume                     6848(2)
_diffrn_measurement_device       'Siemenns R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6170
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        +-1.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.66
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Deep red'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       Prisms
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         -0.53
_refine_diff_density_min         0.67
_refine_ls_goodness_of_fit_obs   1.71
_refine_ls_hydrogen_treatment
' noref; disordered water H atoms not located'
_refine_ls_number_parameters     521
_refine_ls_number_reflns         2706
_refine_ls_R_factor_obs          0.080
_refine_ls_shift/esd_max         0.234
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0007F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          2706
_reflns_number_total             6071
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            mu1068.cif
_cod_data_source_block           mu1068_structure_1_of_1
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0007F^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) +
0.0007F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6848(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C36 H25 Cl2 Fe1 N6 O9'
_cod_database_code               2009792