Dipotassium (2,2'-Bipyridyl-<i>N</i>,<i>N</i>')tetracyanoferrate(II) 2.5-Hydrate, K~2~[Fe(bpy)(CN)~4~].2.5H~2~O
Nieuwenhuyzen, M.; Bertram, B.; Gallagher, J. F.; Vos, J. G.; Acta Crystallographica Section C 54 (1998) 603–606; doi:10.1107/S0108270197018039

data_2007220
_publ_section_title
;
 Dipotassium (2,2'-Bipyridyl-<i>N</i>,<i>N</i>')tetracyanoferrate(II)
 2.5-Hydrate, K~2~[Fe(bpy)(CN)~4~].2.5H~2~O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              603
_journal_page_last               606
_journal_paper_doi               10.1107/S0108270197018039
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'K2 [Fe (C1 N1)4 (C10 H8 N2)], 2.5H2 O1'
_chemical_formula_structural     'C14 H13 Fe K2 N6 O2.50'
_chemical_formula_sum            'C14 H13 Fe K2 N6 O2.5'
_chemical_formula_weight         439.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.7650(10)
_cell_length_b                   26.708(2)
_cell_length_c                   7.6153(9)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.0
_cell_volume                     3564.1(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1993)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.052
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6753
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   'empirical \y scans (Sheldrick, 1990b)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.086
_refine_ls_R_factor_obs          .045
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0429P)^2^+4.5423P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.110
_refine_ls_wR_factor_obs         .093
_reflns_number_observed          4071
_reflns_number_total             6245
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1210.cif
_cod_data_source_block           febpy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0429P)^2^+4.5423P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0429P)^2^+4.5423P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3563.9(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H13 Fe K2 N6 O2.50'
_cod_database_code               2007220