Hydrate isomerism in [Cu(en)~2~(H~2~O)~1.935~]~2~[Fe(CN)~6~]·4H~2~O
Kuchár, Juraj; Černák, Juraj; Massa, Werner; Acta Crystallographica Section C 60 (2004) m418–m420; doi:10.1107/S0108270104014581

data_2014168
_publ_section_title
;
 Hydrate isomerism in
 [Cu(en)~2~(H~2~O)~1.935~]~2~[Fe(CN)~6~]&#x00B7;4H~2~O
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m418
_journal_page_last               m420
_journal_paper_doi               10.1107/S0108270104014581
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Cu (C2 H8 N2)2 (H2 O)1.935]2 [Fe (C N)6] , 4H2 O'
_chemical_formula_moiety
'C4 H19.74 Cu N4 O1.87 2+ , C4 H20 Cu1 N4 O2 2+ , C6 Fe N6 4- , 4H2 O'
_chemical_formula_sum            'C14 H47.74 Cu2 Fe N14 O7.86'
_chemical_formula_weight         721.07
_chemical_name_systematic
;
diaquabis(ethylenediamine-\k^2^N,N')copper(II)hexacyanoiron(II) tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                91.072(10)
_cell_angle_beta                 91.061(10)
_cell_angle_gamma                101.290(9)
_cell_formula_units_Z            1
_cell_length_a                   7.9407(6)
_cell_length_b                   8.9815(7)
_cell_length_c                   10.9523(10)
_cell_measurement_reflns_used    7673
_cell_measurement_temperature    193.0(10)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.65
_cell_volume                     765.67(11)
_computing_cell_refinement       'CELL in IPDS'
_computing_data_collection       'EXPOSE in IPDS (Stoe & Cie, 1999)'
_computing_data_reduction        'INTEGRATE in IPDS'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'Please provide missing details'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193.0(10)
_diffrn_detector_area_resol_mean 150
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7571
_diffrn_reflns_theta_full        25.86
_diffrn_reflns_theta_max         25.86
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.903
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Siemens 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             376.7
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.658
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         2774
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0504P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                2408
_reflns_number_total             2774
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1319.cif
_cod_data_source_block           I
_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 
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_cod_database_code               2014168
_cod_database_fobs_code          2014168