[NiL]2[Fe(CN)6]·4H2O [L = 3,10-bis(2-hydroxyethyl)-1,3,5,8,10,12-hexaazacyclotetradecane]: a novel three-dimensional iron(II)‒nickel(II) cyanide-bridged bimetallic assembly with a vat-like structure
Lu, Tongbu; Xiang, Hua; Su, Chengyong; Cheng, Peng; Mao, Zongwan; Ji, Liangnian; New Journal of Chemistry 25 (2001) 216–; doi:10.1039/b007406n

data_7051038
_publ_section_title
;
 [NiL]2[Fe(CN)6]&#x00B7;4H2O [L =
 3,10-bis(2-hydroxyethyl)-1,3,5,8,10,12-hexaazacyclotetradecane]: a
 novel three-dimensional iron(II)--nickel(II) cyanide-bridged
 bimetallic assembly with a vat-like structure
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              216
_journal_paper_doi               10.1039/b007406n
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C30 H68 Fe N18 Ni2 O8'
_chemical_formula_weight         982.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.780(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.684(4)
_cell_length_b                   15.202(2)
_cell_length_c                   25.368(4)
_cell_measurement_reflns_used    CCD
_cell_measurement_temperature    293(2)
_cell_volume                     9432(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Smart CCD '
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8215
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.000058(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8215
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+158.8493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.2047
_reflns_number_gt                5224
_reflns_number_total             8215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007406n.txt
_cod_data_source_block           c2c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7051038