Cyano-Bridged Homometallic 1-D and Bimetallic 2-D Assemblies: Synthesis, Structures, and Magnetic Properties of [Ni(baepn)(CN)]n(ClO4)n and [Ni(baepn)]2n[Fe(CN)6]n(H2O)8n
Ja-eung Koo; Do-hyeon Kim; Yaung-Soo Kim; Youngkyu Do; Inorganic Chemistry 42 (2003) 2983–2987; doi:10.1021/ic020686r

data_4313539
_publ_section_title
;
 Cyano-Bridged Homometallic 1-D and Bimetallic 2-D Assemblies: Synthesis,
 Structures, and Magnetic Properties of [Ni(baepn)(CN)]n(ClO4)n and
 [Ni(baepn)]2n[Fe(CN)6]n(H2O)8n
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2983
_journal_page_last               2987
_journal_paper_doi               10.1021/ic020686r
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C8 H20 Cl N5 Ni O4'
_chemical_formula_weight         344.45
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.18(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.560(3)
_cell_length_b                   10.700(3)
_cell_length_c                   14.138(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1445.9(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2020
_diffrn_reflns_theta_max         23.97
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.544
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             720
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_goodness_of_fit_obs   1.137
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_restrained_S_obs      1.137
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_obs          0.0608
_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^)+(0.0977P)^2^+1.7214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1677
_refine_ls_wR_factor_obs         0.1534
_reflns_number_observed          1451
_reflns_number_total             1902
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020686r_1.cif
_cod_data_source_block           compund1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0977P)^2^+1.7214P] 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^)+(0.0977P)^2^+1.7214P] 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        1445.9(10)
_cod_database_code               4313539